Molecule card · MolClass #30146
14726980
14726980: 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
- 14726980Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30146
- InChIKey
- PBJCBXJZXYSMTO-UHFFFAOYSA-N
- Canonical SMILES
- CCc1nc(N)c(C#N)c(c1(C))c3cccc2ccccc23
- Standard InChI
- InChI=1S/C19H17N3/c1-3-17-12(2)18(16(11-20)19(21)22-17)15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,3H2,1-2H3,(H2,21,22)
- Stored Murcko scaffold
- n1ccc(cc1)-c2cccc3ccccc32
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.359 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.404
- 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 · 14726980