Molecule card · MolClass #25956
3712733
3712733: 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
- 3712733Antifungal Pump Inhibitors · compound_name3712733Mitochondrial Fusion · compound_name
- MolClass ID
- 25956
- InChIKey
- MPMBMMNKHZRACQ-UHFFFAOYSA-N
- Canonical SMILES
- CC3c4cccn4(CCN3(CC(O)COCC1=CCC2CC1C2(C)(C)))
- Standard InChI
- InChI=1S/C21H32N2O2/c1-15-20-5-4-8-22(20)9-10-23(15)12-18(24)14-25-13-16-6-7-17-11-19(16)21(17,2)3/h4-6,8,15,17-19,24H,7,9-14H2,1-3H3
- Stored Murcko scaffold
- O(CC1=CCC2CC1C2)CCCN3Cc4cccn4CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 37.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 344.492 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.297
- 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 · 3712733
Mitochondrial Fusion
Dataset #19 · 3712733