Molecule card · MolClass #27008
24791264
24791264: 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
- 24791264Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27008
- InChIKey
- UMHWLKJFKVMLSH-UHFFFAOYSA-N
- Canonical SMILES
- Cc2cc3OC(=O)C=C(CN1N=CC(=C(C1(=O))Cl)Cl)c3(cc2Cl)
- Standard InChI
- InChI=1S/C15H9Cl3N2O3/c1-7-2-12-9(4-10(7)16)8(3-13(21)23-12)6-20-15(22)14(18)11(17)5-19-20/h2-5H,6H2,1H3
- Stored Murcko scaffold
- N1=CC=C[CH]N1CC2=C[CH]Oc3ccccc32
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 58.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.603 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.617
- 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 · 24791264