Molecule card · MolClass #27453
4250222
4250222: 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
- 4250222Antifungal Pump Inhibitors · compound_name4250222Mitochondrial Fusion · compound_name
- MolClass ID
- 27453
- InChIKey
- IUIWMEZUIHPXDC-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c4cc1ccsc1n4(CC2=CC(=O)N3C=CC=CC3(=N2))
- Standard InChI
- InChI=1S/C17H13N3O3S/c1-23-17(22)13-8-11-5-7-24-16(11)20(13)10-12-9-15(21)19-6-3-2-4-14(19)18-12/h2-9H,10H2,1H3
- Stored Murcko scaffold
- N1=C2C=CC=CN2[CH]C=C1Cn3ccc4ccsc43
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 339.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.372
- 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 · 4250222
Mitochondrial Fusion
Dataset #19 · 4250222