Molecule card · MolClass #26404
862537
862537: 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
- 862537Antifungal Pump Inhibitors · compound_name862537Mitochondrial Fusion · compound_name
- MolClass ID
- 26404
- InChIKey
- BDFHWQRVVBAQKN-YVMONPNESA-N
- Canonical SMILES
- COC(=O)C=C2C(=O)N1C(C)=CC(C)(C)N=C1S2
- Standard InChI
- InChI=1S/C12H14N2O3S/c1-7-6-12(2,3)13-11-14(7)10(16)8(18-11)5-9(15)17-4/h5-6H,1-4H3/b8-5-
- Stored Murcko scaffold
- N1=C2S[CH][CH]N2C=CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 266.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.083
- 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 · 862537
Mitochondrial Fusion
Dataset #19 · 862537