Molecule card · MolClass #7271

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: 7271
InChIKey: HKVWCHCBKOJRHE-UHFFFAOYSA-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/h4-6,9-10,15,25,28-29,31-32H,7H2,1-3H3,(H2,23,30)
Stored Murcko scaffold: c1ccc2c(c1)[CH]C3=CC4C=C[CH]CC4CC3C2

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.

NOCAS_M321#6743
50085943#26768

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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 64-75-5