Molecule card · MolClass #27703
17385901
17385901: 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
- 17385901Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27703
- InChIKey
- DKLJNWKEMGZWLV-UHFFFAOYSA-N
- Canonical SMILES
- CCc1cc(O)n2c3ccccc3(nc2(c1(C#N)))
- Standard InChI
- InChI=1S/C14H11N3O/c1-2-9-7-13(18)17-12-6-4-3-5-11(12)16-14(17)10(9)8-15/h3-7,18H,2H2,1H3
- Stored Murcko scaffold
- n1c2ccccc2n3ccccc13
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
- 3
- 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
- 61.32 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 237.257 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.234
- 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 · 17385901