Molecule card · MolClass #26712
17505720
17505720: 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
- 17505720Antifungal Pump Inhibitors · compound_name17505720Mitochondrial Fusion · compound_name
- MolClass ID
- 26712
- InChIKey
- OZCBBWLHTWUDBQ-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nccn1c2cc(nc3c(cnn23)c4ccc(cc4)Cl)C(C)(C)C
- Standard InChI
- InChI=1S/C21H22ClN5/c1-5-18-23-10-11-26(18)19-12-17(21(2,3)4)25-20-16(13-24-27(19)20)14-6-8-15(22)9-7-14/h6-13H,5H2,1-4H3
- Stored Murcko scaffold
- n1ccn(c1)-c2ccnc3c(cnn32)-c4ccccc4
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.
- 17505632#42918
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
- 48.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.887 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.108
- 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 · 17505720
Mitochondrial Fusion
Dataset #19 · 17505720