Molecule card · MolClass #30626
24796083
24796083: 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
- 24796083Antifungal Pump Inhibitors · compound_name24796083Mitochondrial Fusion · compound_name
- MolClass ID
- 30626
- InChIKey
- OCVHOZFLMRKLIF-UHFFFAOYSA-N
- Canonical SMILES
- CCn3cc(CN2N=C(C)CC2(c1ccccc1))c(C)n3
- Standard InChI
- InChI=1S/C17H22N4/c1-4-20-11-16(14(3)19-20)12-21-17(10-13(2)18-21)15-8-6-5-7-9-15/h5-9,11,17H,4,10,12H2,1-3H3
- Stored Murcko scaffold
- n1cc(c[nH]1)CN2N=CCC2c3ccccc3
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
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 33.42 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 282.384 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.153
- 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 · 24796083
Mitochondrial Fusion
Dataset #19 · 24796083