Molecule card · MolClass #33920
7974745
7974745: 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
- 7974745Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33920
- InChIKey
- QHLLGFWEWUQOBM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nn1cnnc1)C2Cc4ccccc4(CN2S(=O)(=O)c3ccc(F)cc3)
- Standard InChI
- InChI=1S/C18H16FN5O3S/c19-15-5-7-16(8-6-15)28(26,27)24-10-14-4-2-1-3-13(14)9-17(24)18(25)22-23-11-20-21-12-23/h1-8,11-12,17H,9-10H2,(H,22,25)
- Stored Murcko scaffold
- n1ncn(c1)N[CH]C2N(Sc3ccccc3)Cc4ccccc4C2
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
- 7
- 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
- 105.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 401.417 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.68
- 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 · 7974745