Molecule card · MolClass #12597

1914512

1914512: 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: 12597
InChIKey: PPFNMBHPSTXSGX-FOWTUZBSSA-N
Canonical SMILES: OCCNC(=O)C(=Cc1ccc(cc1)Cl)NC(=O)c2ccccc2
Standard InChI: InChI=1S/C18H17ClN2O3/c19-15-8-6-13(7-9-15)12-16(18(24)20-10-11-22)21-17(23)14-4-2-1-3-5-14/h1-9,12,22H,10-11H2,(H,20,24)(H,21,23)/b16-12+
Stored Murcko scaffold: c1ccc(cc1)C=CN[CH]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.

1445-0146#24611
1502-1221#24613
2332-1381#24641
22415074#44833
17507575#48491

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 78.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.793 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.772; 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 · 1914512