Molecule card · MolClass #31503
14736400
14736400: 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
- 14736400Antifungal Pump Inhibitors · compound_name14736400Mitochondrial Fusion · compound_name
- MolClass ID
- 31503
- InChIKey
- GPZUANYFYCFVQS-UHFFFAOYSA-O
- Canonical SMILES
- O=C(OCC[N+]1CCOCC1)c2cccnc2
- Standard InChI
- InChI=1S/C12H16N2O3/c15-12(11-2-1-3-13-10-11)17-9-6-14-4-7-16-8-5-14/h1-3,10H,4-9H2/p+1
- Stored Murcko scaffold
- n1cccc(c1)[CH]OCC[NH+]2CCOCC2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.275 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0
- 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 · 14736400
Mitochondrial Fusion
Dataset #19 · 14736400