Molecule card · MolClass #26511
24815033
24815033: 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
- 24815033Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26511
- InChIKey
- QJJKDPQXRFSKRT-UHFFFAOYSA-N
- Canonical SMILES
- CCC1(C)(Cc2nc(O)c(C#N)cc2(CO1))
- Standard InChI
- InChI=1S/C12H14N2O2/c1-3-12(2)5-10-9(7-16-12)4-8(6-13)11(15)14-10/h4H,3,5,7H2,1-2H3,(H,14,15)
- Stored Murcko scaffold
- n1cccc2c1CCOC2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 218.252 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.693
- 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 · 24815033