Molecule card · MolClass #26122
49645519
49645519: 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
- 49645519Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26122
- InChIKey
- PHNFXXZEKWQHDX-UHFFFAOYSA-N
- Canonical SMILES
- O=C1Nc3cc(ccc3(Nc2cscc12))Cl
- Standard InChI
- InChI=1S/C11H7ClN2OS/c12-6-1-2-8-9(3-6)14-11(15)7-4-16-5-10(7)13-8/h1-5,13H,(H,14,15)
- Stored Murcko scaffold
- s1cc2[CH]Nc3ccccc3Nc2c1
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 69.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 250.706 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.023
- 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 · 49645519