Molecule card · MolClass #8688

80734-02-7

80734-02-7: 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: 8688
InChIKey: ZKUKMWMSYCIYRD-HHQDXMDWSA-N
Canonical SMILES: CC=4OC(=O)OC=4(COC(=O)C3N2C(=O)C(NC(=O)C(N)c1ccccc1)C2SC3(C)(C))
Standard InChI: InChI=1S/C21H23N3O7S/c1-10-12(31-20(28)30-10)9-29-19(27)15-21(2,3)32-18-14(17(26)24(15)18)23-16(25)13(22)11-7-5-4-6-8-11/h4-8,13-15,18H,9,22H2,1-3H3,(H,23,25)/t13?,14-,15+,18+/m1/s1
Stored Murcko scaffold: O1[CH]OC(=C1)CO[CH]C2N3[CH]C(N[CH]Cc4ccccc4)C3SC2

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.

80734-02-7#5358

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 162.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 461.49 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.167; 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.

Ames Categorization
Dataset #6 · 80734-02-7