Molecule card · MolClass #23635

ZINC09251500

ZINC09251500: 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: ZINC09251500Metabolite Likeness · compound_name
MolClass ID: 23635
InChIKey: LLLCXOGAJMAEEL-UHFFFAOYSA-N
Canonical SMILES: COc1cc3c(cc1(OC))N(CC(=O)NCCc2ccc(cc2)Cl)N4C(C)=CC(=O)N=C34
Standard InChI: InChI=1S/C23H23ClN4O4/c1-14-10-21(29)26-23-17-11-19(31-2)20(32-3)12-18(17)27(28(14)23)13-22(30)25-9-8-15-4-6-16(24)7-5-15/h4-7,10-12H,8-9,13H2,1-3H3,(H,25,30)
Stored Murcko scaffold: N=1[CH]C=CN2C1c3ccccc3N2C[CH]NCCc4ccccc4

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 83.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.907 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.663; 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.

Metabolite Likeness
Dataset #15 · ZINC09251500