Molecule card · MolClass #12645

1914885

1914885: 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: 12645
InChIKey: CDMJOIQAXLUHSW-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)C(=O)Nc2ccc(cc2(C))N=Nc3ccccc3(C)
Standard InChI: InChI=1S/C22H21N3O2/c1-15-6-4-5-7-21(15)25-24-18-10-13-20(16(2)14-18)23-22(26)17-8-11-19(27-3)12-9-17/h4-14H,1-3H3,(H,23,26)
Stored Murcko scaffold: N(=Nc1ccc(cc1)N[CH]c2ccccc2)c3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.422 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.944; 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 · 1914885