Molecule card · MolClass #35404
4258250
4258250: 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
- 4258250Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35404
- InChIKey
- AADVNQLYBAPSEP-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3nc(NC(=O)CSc2nnc(C)s2)ns3
- Standard InChI
- InChI=1S/C14H13N5O2S3/c1-8-17-18-14(23-8)22-7-11(20)15-13-16-12(24-19-13)9-3-5-10(21-2)6-4-9/h3-6H,7H2,1-2H3,(H,15,19,20)
- Stored Murcko scaffold
- n1nc(sc1)SC[CH]Nc2nsc(n2)-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 171.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 379.484 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.464
- 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 · 4258250