Molecule card · MolClass #3891

81840-15-5

81840-15-5: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103181310Liver Toxcicity · compound_name
MolClass ID: 3891
InChIKey: ZVNYJIZDIRKMBF-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1(OC))C(=O)N2CCN(CC2)c3ccc4NC(=O)CCc4(c3)
Standard InChI: InChI=1S/C22H25N3O4/c1-28-19-7-3-16(14-20(19)29-2)22(27)25-11-9-24(10-12-25)17-5-6-18-15(13-17)4-8-21(26)23-18/h3,5-7,13-14H,4,8-12H2,1-2H3,(H,23,26)
Stored Murcko scaffold: c1ccc(cc1)[CH]N2CCN(c3ccc4N[CH]CCc4c3)CC2

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.992; 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.

Toxicity Benchmark
Dataset #5 · 81840-15-5
Ames Categorization
Dataset #6 · 81840-15-5
Liver Toxcicity
Dataset #17 · 103181310