Molecule card · MolClass #25038

8007-4133

8007-4133: 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: 8007-4133Compound aggregation · compound_name
MolClass ID: 25038
InChIKey: FBJMYPSLWJWMSA-KQQBXRMLSA-N
Canonical SMILES: Oc3ccc(cc3(C=NNC(=O)C(=Cc1ccccc1)NC(=O)c2ccccc2))Cl
Standard InChI: InChI=1S/C23H18ClN3O3/c24-19-11-12-21(28)18(14-19)15-25-27-23(30)20(13-16-7-3-1-4-8-16)26-22(29)17-9-5-2-6-10-17/h1-15,28H,(H,26,29)(H,27,30)/b20-13-,25-15+
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
8001-9289#24436
8004-1260#25032

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; 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: 90.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 419.861 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.778; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Compound aggregation
Dataset #16 · 8007-4133