Molecule card · MolClass #24436

8001-9289

8001-9289: 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

Imported compound names: 8001-9289Compound aggregation · compound_name
MolClass ID: 24436
InChIKey: ZUGCPUKZDCRAGY-QHPKCYJTSA-N
Canonical SMILES: CN(C)c1ccc(cc1)C=C(NC(=O)c2ccccc2Cl)C(=O)NN=Cc3ccccc3(O)
Standard InChI: InChI=1S/C25H23ClN4O3/c1-30(2)19-13-11-17(12-14-19)15-22(28-24(32)20-8-4-5-9-21(20)26)25(33)29-27-16-18-7-3-6-10-23(18)31/h3-16,31H,1-2H3,(H,28,32)(H,29,33)/b22-15+,27-16+
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]C(=Cc2ccccc2)N[CH]c3ccccc3

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.

1936-2266#24391
8004-1260#25032
8007-4133#25038

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.929 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.987; 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.

Compound aggregation
Dataset #16 · 8001-9289