Molecule card · MolClass #13341

1179736

1179736: 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: 13341
InChIKey: OJVKDQBWFVOYFA-UHFFFAOYSA-N
Canonical SMILES: OC(=O)c3cc(NC(=O)Cc1ccccc1)c(cc3(NC(=O)Cc2ccccc2))C(=O)O
Standard InChI: InChI=1S/C24H20N2O6/c27-21(11-15-7-3-1-4-8-15)25-19-13-18(24(31)32)20(14-17(19)23(29)30)26-22(28)12-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2,(H,25,27)(H,26,28)(H,29,30)(H,31,32)
Stored Murcko scaffold: c1ccc(cc1)C[CH]Nc2ccc(cc2)N[CH]Cc3ccccc3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 132.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 432.426 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.046; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1179736