Molecule card · MolClass #12781

1915662

1915662: 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: 12781
InChIKey: OVUKCALCMRIXMU-SDNWHVSQSA-N
Canonical SMILES: CCN(CC)CCN2C(=O)c3cc4ccccc4(cc3(NC2(C=Cc1ccc(cc1)Cl)))
Standard InChI: InChI=1S/C26H26ClN3O/c1-3-29(4-2)15-16-30-25(14-11-19-9-12-22(27)13-10-19)28-24-18-21-8-6-5-7-20(21)17-23(24)26(30)31/h5-14,17-18H,3-4,15-16H2,1-2H3/b14-11+
Stored Murcko scaffold: N1=C(C=Cc2ccccc2)N[CH]c3cc4ccccc4cc13

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.958 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.688; 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 · 1915662