Molecule card · MolClass #6743

NOCAS_M321

NOCAS_M321: 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: 6743
InChIKey: KTUXFHGUHYRDNF-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(C(O)C23))
Standard InChI: InChI=1S/C22H24N2O9/c1-21(32)7-5-4-6-8(25)9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29/h4-6,12-14,17,25,28-30,32-33H,1-3H3,(H2,23,31)
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.

64-75-5#7271
50085943#26768

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 7; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 201.85 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.811; 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 · NOCAS_M321