Molecule card · MolClass #28528
860328
860328: 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
- 860328Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28528
- InChIKey
- PFHCKMLMRSDEKZ-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(C)nc(n1)Nc2nc(C)c(C(C)=O)s2
- Standard InChI
- InChI=1S/C12H14N4O2S/c1-6-5-9(18-4)15-11(13-6)16-12-14-7(2)10(19-12)8(3)17/h5H,1-4H3,(H,13,14,15,16)
- Stored Murcko scaffold
- n1cccnc1Nc2nccs2
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
- 105.24 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 278.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.251
- 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 · 860328