Molecule card · MolClass #12992

1776736

1776736: 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: 12992
InChIKey: UAAIAELDYVRREY-QPJJXVBHSA-N
Canonical SMILES: OC(CN2CCN(CC=Cc1ccccc1)CC2)Cn4c5ccc(cc5(c3cc(ccc34)Cl))Cl
Standard InChI: InChI=1S/C28H29Cl2N3O/c29-22-8-10-27-25(17-22)26-18-23(30)9-11-28(26)33(27)20-24(34)19-32-15-13-31(14-16-32)12-4-7-21-5-2-1-3-6-21/h1-11,17-18,24,34H,12-16,19-20H2/b7-4+
Stored Murcko scaffold: c1ccc(cc1)C=CCN2CCN(CC2)CCCn3c4ccccc4c5ccccc53

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.

1776735#13157

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 31.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 494.456 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.401; 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 · 1776736