Molecule card · MolClass #9043

64-75-5

64-75-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 9043
InChIKey: OFVLGDICTFRJMM-FYHUAQAWSA-N
Canonical SMILES: CN(C)C2C(O)=C(C(N)=O)C(=O)C3(O)(C(O)=C4C(=O)c1c(O)cccc1C(C)(O)C4(CC23))
Standard InChI: InChI=1S/C22H24N2O8/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28/h4-6,9-10,15,25,27-28,31-32H,7H2,1-3H3,(H2,23,30)/t9-,10+,15-,21+,22-/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)[CH]C3=CC4[CH]C=CCC4CC3C2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

LOPAC 00868#357
LOPAC 00845#372
LOPAC 00607#733
Minocycline hydrochloride#1598
2058-46-0#8986
Demeclocycline#9177
Doxycycline#9184
Minocycline#9230
876#11877
103558530#25217
103512866#25246
Cl.CN(C)C1C2CC3C(O)c4c(Cl)ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O#151913
Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)ccc(Cl)c1C3(C)O#151933
Cl.CC1C2C(O)C3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C2C(=O)c2c(O)cccc12#151936
Cl.CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#151964
Cl.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#151975
Cl.CC(C)C1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C#152007
CN(C)C1C2CC3C(=C(O)C2(O)C(=O)C(C(=O)NCNC(CCCCN)C(O)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#155128
Cl.CN(C)C1C2CC3Cc4c(ccc(O)c4C(=O)C3=C(O)C2(O)C(=O)C(C(N)=O)=C1O)N(C)C#155329
O.O.CN(C)C1C2C(O)C3C(=C(O)C2(O)C(=O)C(C(N)=O)=C1O)C(=O)c1c(O)cccc1C3(C)O#155332

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 6; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.219; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 64-75-5