Molecule card · MolClass #29619
4245527
4245527: 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
- 4245527Antifungal Pump Inhibitors · compound_name4245527Mitochondrial Fusion · compound_name
- MolClass ID
- 29619
- InChIKey
- XXYBMLOAIVMBCC-UHFFFAOYSA-N
- Canonical SMILES
- CC23(CC(NC(=O)N2(CCc1ccccc1))c4ccccc4(O3))
- Standard InChI
- InChI=1S/C19H20N2O2/c1-19-13-16(15-9-5-6-10-17(15)23-19)20-18(22)21(19)12-11-14-7-3-2-4-8-14/h2-10,16H,11-13H2,1H3,(H,20,22)
- Stored Murcko scaffold
- O1c2ccccc2C3N[CH]N(CCc4ccccc4)C1C3
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.
- 14733571#44502
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.375 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 4245527
Mitochondrial Fusion
Dataset #19 · 4245527