Molecule card · MolClass #27998
14732965
14732965: 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
- 14732965Antifungal Pump Inhibitors · compound_name14732965Mitochondrial Fusion · compound_name
- MolClass ID
- 27998
- InChIKey
- UIESNPQKVWNDLX-UHFFFAOYSA-N
- Canonical SMILES
- COc3ccc(C)c2c3(nc(NC(=O)C1=COCCO1)s2)
- Standard InChI
- InChI=1S/C14H14N2O4S/c1-8-3-4-9(18-2)11-12(8)21-14(15-11)16-13(17)10-7-19-5-6-20-10/h3-4,7H,5-6H2,1-2H3,(H,15,16,17)
- Stored Murcko scaffold
- n1c(sc2ccccc12)N[CH]C=3OCCOC3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 97.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.632
- 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 · 14732965
Mitochondrial Fusion
Dataset #19 · 14732965