Molecule card · MolClass #32349
26661311
26661311: 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
- 26661311Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32349
- InChIKey
- JGTWWHGQENOAIG-UHFFFAOYSA-N
- Canonical SMILES
- CC2CC(=O)c3cnn(c1nc(C)cc(C)n1)c3(C2)
- Standard InChI
- InChI=1S/C14H16N4O/c1-8-4-12-11(13(19)5-8)7-15-18(12)14-16-9(2)6-10(3)17-14/h6-8H,4-5H2,1-3H3
- Stored Murcko scaffold
- n1cccnc1-n2ncc3[CH]CCCc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.304 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.888
- 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 · 26661311