Molecule card · MolClass #34096
22404792
22404792: 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
- 22404792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34096
- InChIKey
- AJTPQUQBGRYBEE-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)C2CNCc3c4ccccc4(ccc23)
- Standard InChI
- InChI=1S/C19H17N/c1-2-6-14(7-3-1)18-12-20-13-19-16-9-5-4-8-15(16)10-11-17(18)19/h1-11,18,20H,12-13H2
- Stored Murcko scaffold
- c1ccc(cc1)C2c3ccc4ccccc4c3CNC2
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
- 1
- 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
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 259.346 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.136
- 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 · 22404792