Molecule card · MolClass #28388
49648392
49648392: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 49648392Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28388
- InChIKey
- XJFOSEMVPGGOBA-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c4noc3CCc2c(nc(C(C)C)s2)c34
- Standard InChI
- InChI=1S/C18H18N2O2S/c1-10(2)18-19-17-14(23-18)9-8-13-15(17)16(20-22-13)11-4-6-12(21-3)7-5-11/h4-7,10H,8-9H2,1-3H3
- Stored Murcko scaffold
- n1oc2c(c1-c3ccccc3)-c4ncsc4CC2
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
- 1
- 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
- 76.39 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 326.414 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.352
- 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 · 49648392