Molecule card · MolClass #35243
14746028
14746028: 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
- 14746028Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 35243
- InChIKey
- LHSNENPABAADRR-UHFFFAOYSA-N
- Canonical SMILES
- O=P(Nc1c(cccc1Cl)Cl)(c2ccccc2)c4nc3CCCCc3s4
- Standard InChI
- InChI=1S/C19H17Cl2N2OPS/c20-14-9-6-10-15(21)18(14)23-25(24,13-7-2-1-3-8-13)19-22-16-11-4-5-12-17(16)26-19/h1-3,6-10H,4-5,11-12H2,(H,23,24)
- Stored Murcko scaffold
- n1c(sc2c1CCCC2)P(Nc3ccccc3)c4ccccc4
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 80.04 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 423.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.809
- 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 · 14746028