Molecule card · MolClass #26827
4245333
4245333: 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
- 4245333Antifungal Pump Inhibitors · compound_name4245333Mitochondrial Fusion · compound_name
- MolClass ID
- 26827
- InChIKey
- YLAPLRUSEFEXKO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)C3=CC(=O)N=C2N3(N=C(c1cccs1)S2)
- Standard InChI
- InChI=1S/C11H7N3O3S2/c1-17-10(16)6-5-8(15)12-11-14(6)13-9(19-11)7-3-2-4-18-7/h2-5H,1H3
- Stored Murcko scaffold
- N=1[CH]C=CN2N=C(SC12)c3sccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 124.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 293.324 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.412
- 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 · 4245333
Mitochondrial Fusion
Dataset #19 · 4245333