Molecule card · MolClass #8994

23537-16-8

23537-16-8: 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: 8994
InChIKey: OYNIPTDPTUSUAY-NVWQCAADSA-N
Canonical SMILES: Cc5cc(O)c6C(=O)C7=C(O)C2C(O)C8C3C(O)C(C(O)=C1C(=O)c4c(O)cc(C)cc4(C(=O)C123))C78(C(=O)c6(c5))
Standard InChI: InChI=1S/C30H22O10/c1-7-3-9-13(11(31)5-7)21(33)17-25(37)20-23(35)15-16-24(36)19(29(15,17)27(9)39)26(38)18-22(34)14-10(28(40)30(16,18)20)4-8(2)6-12(14)32/h3-6,15-16,19-20,23-24,31-32,35-38H,1-2H3/t15?,16?,19-,20-,23?,24?,29-,30-/m1/s1
Stored Murcko scaffold: c1ccc2[CH]C34C([CH]c2c1)=CC5CC4C6CC3C=C7[CH]c8ccccc8[CH]C756

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.

No other molecules currently have this stored scaffold.

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: 0; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 542.491 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.466; 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 · 23537-16-8