Molecule card · MolClass #29969
26664965
26664965: 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
- 26664965Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29969
- InChIKey
- HAIXCKFQYOPLRQ-UHFFFAOYSA-N
- Canonical SMILES
- CC(=O)Nc2nc(C)c(CCC1OCCO1)c(O)n2
- Standard InChI
- InChI=1S/C12H17N3O4/c1-7-9(3-4-10-18-5-6-19-10)11(17)15-12(13-7)14-8(2)16/h10H,3-6H2,1-2H3,(H2,13,14,15,16,17)
- Stored Murcko scaffold
- n1cncc(c1)CCC2OCCO2
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 93.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 267.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.346
- 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 · 26664965