Molecule card · MolClass #13418

1172362

1172362: 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: 13418
InChIKey: OHRJOJUPNQJTAH-UHFFFAOYSA-N
Canonical SMILES: CCn2c5ccccc5(c1cc(ccc12)NC(=O)c3ccc4ccccc4(c3))
Standard InChI: InChI=1S/C25H20N2O/c1-2-27-23-10-6-5-9-21(23)22-16-20(13-14-24(22)27)26-25(28)19-12-11-17-7-3-4-8-18(17)15-19/h3-16H,2H2,1H3,(H,26,28)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)[CH]Nc3ccc4[nH]c5ccccc5c4c3

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.44 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.817; 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 · 1172362