Molecule card · MolClass #27036
26726197
26726197: 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
- 26726197Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27036
- InChIKey
- XZNZCNRLRSZRLY-UHFFFAOYSA-N
- Canonical SMILES
- CC1(C)(Cc3c(CO1)c2NC(NC(=O)c2s3)=S)
- Standard InChI
- InChI=1S/C11H12N2O2S2/c1-11(2)3-6-5(4-15-11)7-8(17-6)9(14)13-10(16)12-7/h3-4H2,1-2H3,(H2,12,13,14,16)
- Stored Murcko scaffold
- O1Cc2c(sc3[CH]N[CH]Nc32)CC1
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.
- 24791984#36266
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 268.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.793
- 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 · 26726197