Molecule card · MolClass #35053
17507475
17507475: 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
- 17507475Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35053
- InChIKey
- GJCNDUHOECKJPQ-DEDYPNTBSA-N
- Canonical SMILES
- Cc4cccc(NC(=O)C(C#N)=Cc2cn(CC(=O)NCc1ccco1)c3ccccc23)c4(C)
- Standard InChI
- InChI=1S/C27H24N4O3/c1-18-7-5-10-24(19(18)2)30-27(33)20(14-28)13-21-16-31(25-11-4-3-9-23(21)25)17-26(32)29-15-22-8-6-12-34-22/h3-13,16H,15,17H2,1-2H3,(H,29,32)(H,30,33)/b20-13+
- Stored Murcko scaffold
- o1cccc1CN[CH]Cn2cc(C=C[CH]Nc3ccccc3)c4ccccc42
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.06 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 452.505 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.523
- 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 · 17507475