Molecule card · MolClass #27477
22413666
22413666: 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
- 22413666Antifungal Pump Inhibitors · compound_name22413666Mitochondrial Fusion · compound_name
- MolClass ID
- 27477
- InChIKey
- POIOHLGVMZIVHW-UHFFFAOYSA-N
- Canonical SMILES
- CN3Cc1cccnc1N(C)Cc2cc(ccc23)Cl
- Standard InChI
- InChI=1S/C15H16ClN3/c1-18-9-11-4-3-7-17-15(11)19(2)10-12-8-13(16)5-6-14(12)18/h3-8H,9-10H2,1-2H3
- Stored Murcko scaffold
- n1cccc2c1NCc3ccccc3NC2
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 19.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.761 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.176
- 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 · 22413666
Mitochondrial Fusion
Dataset #19 · 22413666