Molecule card · MolClass #27098
49641537
49641537: 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
- 49641537Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27098
- InChIKey
- YBMAKPFODKQUFT-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3c1ccccc1C(CCC#N)(CCC#N)c3(cn2)
- Standard InChI
- InChI=1S/C19H17N3/c1-14-12-16-15-6-2-3-7-17(15)19(8-4-10-20,9-5-11-21)18(16)13-22-14/h2-3,6-7,12-13H,4-5,8-9H2,1H3
- Stored Murcko scaffold
- n1ccc2-c3ccccc3Cc2c1
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.
- 3714697#27989
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.854
- 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 · 49641537