Molecule card · MolClass #30435
26666320
26666320: 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
- 26666320Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30435
- InChIKey
- IYQUIQQRLJAUIA-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCl)NC3(C(=O)NC2=C3(C(=O)NC(=O)N2(c1ccccc1)))C(F)(F)F
- Standard InChI
- InChI=1S/C15H10ClF3N4O4/c16-6-8(24)22-14(15(17,18)19)9-10(20-12(14)26)23(13(27)21-11(9)25)7-4-2-1-3-5-7/h1-5H,6H2,(H,20,26)(H,22,24)(H,21,25,27)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]N[CH]C3=C2N[CH]C3
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
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 107.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 402.713 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.441
- 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 · 26666320