Molecule card · MolClass #27548
22413545
22413545: 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
- 22413545Antifungal Pump Inhibitors · compound_name22413545Mitochondrial Fusion · compound_name
- MolClass ID
- 27548
- InChIKey
- JHRKPNVDOPKCMX-UHFFFAOYSA-N
- Canonical SMILES
- CC13(CN2CN(C1)CC(C)(C2)C3(=NO))
- Standard InChI
- InChI=1S/C10H17N3O/c1-9-3-12-5-10(2,8(9)11-14)6-13(4-9)7-12/h14H,3-7H2,1-2H3
- Stored Murcko scaffold
- [CH]1C2CN3CN(C2)CC1C3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.07 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -0.557
- 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 · 22413545
Mitochondrial Fusion
Dataset #19 · 22413545