Molecule card · MolClass #35317
14730457
14730457: 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
- 14730457Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35317
- InChIKey
- UABUVSLKTKOIQQ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CNc4ncnc3c4(cnn3(Cc2ccc(cc2Cl)Cl))
- Standard InChI
- InChI=1S/C19H15Cl2N5/c20-15-7-6-14(17(21)8-15)11-26-19-16(10-25-26)18(23-12-24-19)22-9-13-4-2-1-3-5-13/h1-8,10,12H,9,11H2,(H,22,23,24)
- Stored Murcko scaffold
- n1cnc2c(cnn2Cc3ccccc3)c1NCc4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 55.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 384.262 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.426
- 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 · 14730457