Molecule card · MolClass #27119
26727077
26727077: 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
- 26727077Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27119
- InChIKey
- NNFBJQLJHAULDV-UHFFFAOYSA-N
- Canonical SMILES
- CC(C)(C)C(=O)ONC(=N)Cc1ccc(cc1)c2csnn2
- Standard InChI
- InChI=1S/C15H18N4O2S/c1-15(2,3)14(20)21-18-13(16)8-10-4-6-11(7-5-10)12-9-22-19-17-12/h4-7,9H,8H2,1-3H3,(H2,16,18)
- Stored Murcko scaffold
- n1nc(cs1)-c2ccccc2
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 116.2 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 318.396 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.44
- 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 · 26727077