Molecule card · MolClass #35450
3716319
3716319: 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
- 3716319Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35450
- InChIKey
- YQBMWCTVWJQNSC-HKWRFOASSA-N
- Canonical SMILES
- O=C3c1ccccc1C(=CNc2ccc(cn2)Cl)C(=O)N3c4cc(ccc4N5CCOCC5)Cl
- Standard InChI
- InChI=1S/C25H20Cl2N4O3/c26-16-5-7-21(30-9-11-34-12-10-30)22(13-16)31-24(32)19-4-2-1-3-18(19)20(25(31)33)15-29-23-8-6-17(27)14-28-23/h1-8,13-15H,9-12H2,(H,28,29)/b20-15-
- Stored Murcko scaffold
- n1ccccc1NC=C2[CH]N([CH]c3ccccc32)c4ccccc4N5CCOCC5
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 495.358 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.063
- 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 · 3716319