Molecule card · MolClass #32323
849188
849188: 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
- 849188Antifungal Pump Inhibitors · compound_name849188Mitochondrial Fusion · compound_name
- MolClass ID
- 32323
- InChIKey
- SPONSQCCSGXLFS-UHFFFAOYSA-N
- Canonical SMILES
- OC1(CCCCC1)c3cn(Cc2ccccc2)nn3
- Standard InChI
- InChI=1S/C15H19N3O/c19-15(9-5-2-6-10-15)14-12-18(17-16-14)11-13-7-3-1-4-8-13/h1,3-4,7-8,12,19H,2,5-6,9-11H2
- Stored Murcko scaffold
- n1nn(cc1C2CCCCC2)Cc3ccccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 257.331 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.453
- 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 · 849188
Mitochondrial Fusion
Dataset #19 · 849188