Molecule card · MolClass #12791

1915695

1915695: 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: 12791
InChIKey: NAIPLXLTWHNLTL-LPYMAVHISA-N
Canonical SMILES: Cc1ccc(cc1Cl)c3ccc(C=NNC(=O)Cc2ccccc2)o3
Standard InChI: InChI=1S/C20H17ClN2O2/c1-14-7-8-16(12-18(14)21)19-10-9-17(25-19)13-22-23-20(24)11-15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H,23,24)/b22-13+
Stored Murcko scaffold: N(=Cc1oc(cc1)-c2ccccc2)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.

OC(C(=O)NN=Cc1oc(cc1)c1ccc(Br)cc1)c1ccccc1#152263

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 54.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.815 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.817; 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 · 1915695