Molecule card · MolClass #24865
K786-3182
K786-3182: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- K786-3182Compound aggregation · compound_name
- MolClass ID
- 24865
- InChIKey
- FAPPWBSGIHWNKG-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCc2cn(Cc1ccccc1)c3ccccc23)NCc4ccccc4
- Standard InChI
- InChI=1S/C25H24N2O/c28-25(26-17-20-9-3-1-4-10-20)16-15-22-19-27(18-21-11-5-2-6-12-21)24-14-8-7-13-23(22)24/h1-14,19H,15-18H2,(H,26,28)
- Stored Murcko scaffold
- c1ccc(cc1)CN[CH]CCc2cn(c3ccccc32)Cc4ccccc4
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
- 2
- 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
- 34.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 368.472 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.24
- 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 · K786-3182