Molecule card · MolClass #35045
17508151
17508151: 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
- 17508151Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35045
- InChIKey
- OWEMRTXJXKWHGO-UHFFFAOYSA-N
- Canonical SMILES
- O=C(NN4C(=O)C5C3c1ccccc1C(c2ccccc23)C5(C4(=O)))c6ccc(cc6)Cl
- Standard InChI
- InChI=1S/C25H17ClN2O3/c26-14-11-9-13(10-12-14)23(29)27-28-24(30)21-19-15-5-1-2-6-16(15)20(22(21)25(28)31)18-8-4-3-7-17(18)19/h1-12,19-22H,(H,27,29)
- Stored Murcko scaffold
- c1ccc(cc1)[CH]NN2[CH]C3C([CH]2)C4c5ccccc5C3c6ccccc64
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 428.868 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.411
- 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 · 17508151