Molecule card · MolClass #26789
859981
859981: 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
- 859981Antifungal Pump Inhibitors · compound_name859981Mitochondrial Fusion · compound_name
- MolClass ID
- 26789
- InChIKey
- VFSVHIRERJSMFT-UHFFFAOYSA-N
- Canonical SMILES
- [O-][N+]13(CCN(CC1)c2ccccc23)
- Standard InChI
- InChI=1S/C10H12N2O/c13-12-7-5-11(6-8-12)9-3-1-2-4-10(9)12/h1-4H,5-8H2
- Stored Murcko scaffold
- c1ccc2c(c1)N3CC[NH+]2CC3
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
- 1
- 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
- 26.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 176.215 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.857
- 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 · 859981
Mitochondrial Fusion
Dataset #19 · 859981