Molecule card · MolClass #31115
4258907
4258907: 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
- 4258907Antifungal Pump Inhibitors · compound_name4258907Mitochondrial Fusion · compound_name
- MolClass ID
- 31115
- InChIKey
- IGCVWDRDILSLHR-UHFFFAOYSA-N
- Canonical SMILES
- COCc1cc(ccc1(OC))C2c3c(O)nn(C(C)C)c3(NC(=O)CS2)
- Standard InChI
- InChI=1S/C18H23N3O4S/c1-10(2)21-17-15(18(23)20-21)16(26-9-14(22)19-17)11-5-6-13(25-4)12(7-11)8-24-3/h5-7,10,16H,8-9H2,1-4H3,(H,19,22)(H,20,23)
- Stored Murcko scaffold
- n1cc2c([nH]1)N[CH]CSC2c3ccccc3
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.
- 864148#36682
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.91 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.46 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.385
- 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 · 4258907
Mitochondrial Fusion
Dataset #19 · 4258907