Molecule card · MolClass #12630

1914833

1914833: 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: 12630
InChIKey: HSLWBWZUDWWHNZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(c(O)c1)N2C(=O)c3ccc(cc3(C2(=O)))C(=O)c4ccc5C(=O)N(C(=O)c5(c4))c6ccc(C)cc6(O)
Standard InChI: InChI=1S/C31H20N2O7/c1-15-3-9-23(25(34)11-15)32-28(37)19-7-5-17(13-21(19)30(32)39)27(36)18-6-8-20-22(14-18)31(40)33(29(20)38)24-10-4-16(2)12-26(24)35/h3-14,34-35H,1-2H3
Stored Murcko scaffold: c1ccc(cc1)-n2cc3ccc([CH]c4ccc5cn(cc5c4)-c6ccccc6)cc3c2

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 532.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.296; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914833