Molecule card · MolClass #35213
17387233
17387233: 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
- 17387233Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35213
- InChIKey
- RMECFAWLSSKPKT-BRJLIKDPSA-N
- Canonical SMILES
- COc1cccc(c1)NC(=O)C(=O)NN=Cc3cc(C)n(c2ccc(c(c2)Cl)Cl)c3(C)
- Standard InChI
- InChI=1S/C22H20Cl2N4O3/c1-13-9-15(14(2)28(13)17-7-8-19(23)20(24)11-17)12-25-27-22(30)21(29)26-16-5-4-6-18(10-16)31-3/h4-12H,1-3H3,(H,26,29)(H,27,30)/b25-12+
- Stored Murcko scaffold
- N(=Cc1ccn(c1)-c2ccccc2)N[CH][CH]Nc3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.72 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.326 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.241
- 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 · 17387233