Molecule card · MolClass #13711

1923160

1923160: 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: 13711
InChIKey: ZAFPVJAFSPOELW-UHFFFAOYSA-N
Canonical SMILES: CCN(C(=O)CCCOc1ccc(cc1Cl)Cl)c2ccccc2
Standard InChI: InChI=1S/C18H19Cl2NO2/c1-2-21(15-7-4-3-5-8-15)18(22)9-6-12-23-17-11-10-14(19)13-16(17)20/h3-5,7-8,10-11,13H,2,6,9,12H2,1H3
Stored Murcko scaffold: [N]([CH]CCCOc1ccccc1)c2ccccc2

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 29.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.256 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5; 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 · 1923160