Molecule card · MolClass #12826

1915855

1915855: 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: 12826
InChIKey: MVESHVVAHWLMIE-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c5ccc6C(=O)N(c1ccc(cc1)Cc2ccc(cc2)N3C(=O)c4ccc(cc4(C3(=O)))C(=O)O)C(=O)c6(c5)
Standard InChI: InChI=1S/C31H18N2O8/c34-26-22-11-5-18(30(38)39)14-24(22)28(36)32(26)20-7-1-16(2-8-20)13-17-3-9-21(10-4-17)33-27(35)23-12-6-19(31(40)41)15-25(23)29(33)37/h1-12,14-15H,13H2,(H,38,39)(H,40,41)
Stored Murcko scaffold: c1ccc2cn(cc2c1)-c3ccc(cc3)Cc4ccc(cc4)-n5cc6ccccc6c5

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 149.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.759; 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 · 1915855