Molecule card · MolClass #29019
24804372
24804372: 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
- 24804372Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29019
- InChIKey
- CXFZSCKXTJFRHO-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)OC2OCCOC2(NC(NCc1ccco1)=S)
- Standard InChI
- InChI=1S/C12H16N2O5S/c1-8(15)19-11-10(17-5-6-18-11)14-12(20)13-7-9-3-2-4-16-9/h2-4,10-11H,5-7H2,1H3,(H2,13,14,20)
- Stored Murcko scaffold
- o1cccc1CN[CH]NC2OCCOC2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 114.05 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.321
- 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 · 24804372