Molecule card · MolClass #35441
4243018
4243018: 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
- 4243018Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35441
- InChIKey
- XHTBEVQYIUETPR-UHFFFAOYSA-N
- Canonical SMILES
- COc4cccc3c4(nc(Nc1nnc(o1)c2cccs2)s3)
- Standard InChI
- InChI=1S/C14H10N4O2S2/c1-19-8-4-2-5-9-11(8)15-14(22-9)16-13-18-17-12(20-13)10-6-3-7-21-10/h2-7H,1H3,(H,15,16,18)
- Stored Murcko scaffold
- n1nc(oc1Nc2nc3ccccc3s2)-c4sccc4
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
- 4
- 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
- 129.55 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 330.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.482
- 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 · 4243018