Molecule card · MolClass #33269
4251648
4251648: 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
- 4251648Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33269
- InChIKey
- JKXNEWQEOGIYSJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C4Nc1ccccc1C(O)(C(=O)NC2CC2)N4(c3ccc(c(c3)Cl)Cl)
- Standard InChI
- InChI=1S/C18H15Cl2N3O3/c19-13-8-7-11(9-14(13)20)23-17(25)22-15-4-2-1-3-12(15)18(23,26)16(24)21-10-5-6-10/h1-4,7-10,26H,5-6H2,(H,21,24)(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N2[CH]Nc3ccccc3C2[CH]NC4CC4
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
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 81.67 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 392.237 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.084
- 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 · 4251648