Molecule card · MolClass #31481
859304
859304: 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
- 859304Antifungal Pump Inhibitors · compound_name859304Mitochondrial Fusion · compound_name
- MolClass ID
- 31481
- InChIKey
- VEEARKIVPVIRAK-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c3c(N)sc2c3(C1CCN2(CC1))
- Standard InChI
- InChI=1S/C12H16N2O2S/c1-2-16-12(15)9-8-7-3-5-14(6-4-7)11(8)17-10(9)13/h7H,2-6,13H2,1H3
- Stored Murcko scaffold
- s1ccc2c1N3CCC2CC3
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 252.334 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.114
- 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 · 859304
Mitochondrial Fusion
Dataset #19 · 859304