Molecule card · MolClass #34025
4264397
4264397: 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
- 4264397Antifungal Pump Inhibitors · compound_name4264397Mitochondrial Fusion · compound_name
- MolClass ID
- 34025
- InChIKey
- MQVYLWPNIPHWST-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc2nc(c(C#N)cc2(CO1))N3CCOCC3)
- Standard InChI
- InChI=1S/C15H19N3O2/c1-15(2)8-13-12(10-20-15)7-11(9-16)14(17-13)18-3-5-19-6-4-18/h7H,3-6,8,10H2,1-2H3
- Stored Murcko scaffold
- n1c(ccc2c1CCOC2)N3CCOCC3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.67
- 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 · 4264397
Mitochondrial Fusion
Dataset #19 · 4264397