Molecule card · MolClass #35083
17504616
17504616: 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
- 17504616Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35083
- InChIKey
- RAYGEICROPGSGZ-UUASQNMZSA-N
- Canonical SMILES
- N#CC(=Cc2ccc(CNC(=O)C(=O)Nc1cc(cc(c1)Cl)Cl)o2)C(=O)NCc3cccnc3
- Standard InChI
- InChI=1S/C23H17Cl2N5O4/c24-16-7-17(25)9-18(8-16)30-23(33)22(32)29-13-20-4-3-19(34-20)6-15(10-26)21(31)28-12-14-2-1-5-27-11-14/h1-9,11H,12-13H2,(H,28,31)(H,29,32)(H,30,33)/b15-6-
- Stored Murcko scaffold
- n1cccc(c1)CN[CH]C=Cc2oc(cc2)CN[CH][CH]Nc3ccccc3
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
- 8
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 11
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 137.12 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 498.319 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.898
- 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 · 17504616