Molecule card · MolClass #12978

1161772

1161772: 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: 12978
InChIKey: ACTWLYBLKUPRPI-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(=O)Nc2ccc(cc2)NC(=O)c3ccccc3(N)
Standard InChI: InChI=1S/C21H19N3O2/c1-14-6-8-15(9-7-14)20(25)23-16-10-12-17(13-11-16)24-21(26)18-4-2-3-5-19(18)22/h2-13H,22H2,1H3,(H,23,25)(H,24,26)
Stored Murcko scaffold: c1ccc(cc1)[CH]Nc2ccc(cc2)N[CH]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.

2153-0972#24632
2783-5196#24649

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.395 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.646; 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 · 1161772