Molecule card · MolClass #26591
857636
857636: 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
- 857636Antifungal Pump Inhibitors · compound_name857636Mitochondrial Fusion · compound_name
- MolClass ID
- 26591
- InChIKey
- MNVFSUHLLQMAJN-UHFFFAOYSA-N
- Canonical SMILES
- CCCCC=2C(=O)N=C1N(CCS1)C=2(O)
- Standard InChI
- InChI=1S/C10H14N2O2S/c1-2-3-4-7-8(13)11-10-12(9(7)14)5-6-15-10/h14H,2-6H2,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2C1SCC2
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
- 78.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 226.297 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.985
- 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 · 857636
Mitochondrial Fusion
Dataset #19 · 857636