Molecule card · MolClass #26650
17403114
17403114: 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
- 17403114Antifungal Pump Inhibitors · compound_name17403114Mitochondrial Fusion · compound_name
- MolClass ID
- 26650
- InChIKey
- ZIRURUMISQLJOU-UHFFFAOYSA-N
- Canonical SMILES
- CN(C)Cc1cnc2ccc(cn12)Cl
- Standard InChI
- InChI=1S/C10H12ClN3/c1-13(2)7-9-5-12-10-4-3-8(11)6-14(9)10/h3-6H,7H2,1-2H3
- Stored Murcko scaffold
- n1ccn2ccccc12
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.
View all molecules with this scaffold →Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 20.54 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.676 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.071
- 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 · 17403114
Mitochondrial Fusion
Dataset #19 · 17403114