Molecule card · MolClass #35135
17433814
17433814: 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
- 17433814Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35135
- InChIKey
- FMYJXJRULCYPCI-MDZDMXLPSA-N
- Canonical SMILES
- O=C(C=Cc1c(cccc1Cl)Cl)NCc2ccccc2
- Standard InChI
- InChI=1S/C16H13Cl2NO/c17-14-7-4-8-15(18)13(14)9-10-16(20)19-11-12-5-2-1-3-6-12/h1-10H,11H2,(H,19,20)/b10-9+
- Stored Murcko scaffold
- c1ccc(cc1)C=C[CH]NCc2ccccc2
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.
- LOPAC 01243#1084
- LOPAC 01250#1095
- 5328772#9569
- 5328769#9570
- Oc1ccc(cc1O)C=C(C#N)C(=O)NCc1ccccc1#154085
- CC(NC(=O)C(=Cc1ccc(O)c(O)c1)C#N)c1ccccc1#154088
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 306.187 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.653
- 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 · 17433814