Molecule card · MolClass #35458
3713078
3713078: 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
- 3713078Antifungal Pump Inhibitors · compound_name3713078Mitochondrial Fusion · compound_name
- MolClass ID
- 35458
- InChIKey
- BCZBEPCVKBTUCC-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)c1cc(cc(c1(O))C(C)(C)C)C(c2cccnc2)N3CCN(CCO)CC3
- Standard InChI
- InChI=1S/C26H39N3O2/c1-25(2,3)21-16-20(17-22(24(21)31)26(4,5)6)23(19-8-7-9-27-18-19)29-12-10-28(11-13-29)14-15-30/h7-9,16-18,23,30-31H,10-15H2,1-6H3
- Stored Murcko scaffold
- n1cccc(c1)C(c2ccccc2)N3CCNCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 425.608 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.836
- 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 · 3713078
Mitochondrial Fusion
Dataset #19 · 3713078