Molecule card · MolClass #12567

1914230

1914230: 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: 12567
InChIKey: USOJXADMFBVUAQ-UHFFFAOYSA-N
Canonical SMILES: CC(C)(C)C(=O)NC(N(Cc1ccccc1)Cc2ccccc2)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C21H25Cl3N2O/c1-20(2,3)19(27)25-18(21(22,23)24)26(14-16-10-6-4-7-11-16)15-17-12-8-5-9-13-17/h4-13,18H,14-15H2,1-3H3,(H,25,27)
Stored Murcko scaffold: c1ccc(cc1)CNCc2ccccc2

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.

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 32.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 427.796 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.716; 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 · 1914230