Molecule card · MolClass #35010
17510749
17510749: 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
- 17510749Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35010
- InChIKey
- WBRYVOBDRJJNHA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C=3CCC(=O)N(CC(=O)NCc2ccccn2)N=3
- Standard InChI
- InChI=1S/C19H20N4O2/c1-14-5-7-15(8-6-14)17-9-10-19(25)23(22-17)13-18(24)21-12-16-4-2-3-11-20-16/h2-8,11H,9-10,12-13H2,1H3,(H,21,24)
- Stored Murcko scaffold
- n1ccccc1CN[CH]CN2N=C(c3ccccc3)CC[CH]2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.66 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.958
- 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 · 17510749