Molecule card · MolClass #32530
4256458
4256458: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 4256458Antifungal Pump Inhibitors · compound_name4256458Mitochondrial Fusion · compound_name
- MolClass ID
- 32530
- InChIKey
- WTGSVBSOJQMRQK-UHFFFAOYSA-N
- Canonical SMILES
- OCc4nc1ccccc1n4(CC(O)Cn3ccc2ccccc23)
- Standard InChI
- InChI=1S/C19H19N3O2/c23-13-19-20-16-6-2-4-8-18(16)22(19)12-15(24)11-21-10-9-14-5-1-3-7-17(14)21/h1-10,15,23-24H,11-13H2
- Stored Murcko scaffold
- n1cn(c2ccccc12)CCCn3ccc4ccccc43
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.
- 3040636#16432
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 63.21 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 321.374 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.417
- 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.
Antifungal Pump Inhibitors
Dataset #18 · 4256458
Mitochondrial Fusion
Dataset #19 · 4256458