Molecule card · MolClass #29545
56321446
56321446: 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
- 56321446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29545
- InChIKey
- CCUYHSKFZSUWDN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)c1ncc(c(c1Cl)Cl)Cl)Nc2cccnc2Cl
- Standard InChI
- InChI=1S/C13H7Cl4N3O3/c14-6-4-19-11(10(16)9(6)15)13(22)23-5-8(21)20-7-2-1-3-18-12(7)17/h1-4H,5H2,(H,20,21)
- Stored Murcko scaffold
- n1cccc(c1)N[CH]CO[CH]c2ncccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.18 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 395.025 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.858
- 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 · 56321446