Molecule card · MolClass #34697
24791704
24791704: 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
- 24791704Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34697
- InChIKey
- SEIFYKVCGHTWKI-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(F)cc1C(=O)c2cnn(c2)c3ccc(cc3[N+](=O)[O-])S(=O)(=O)Nc4ccccc4
- Standard InChI
- InChI=1S/C22H15FN4O6S/c23-15-6-9-21(28)18(10-15)22(29)14-12-24-26(13-14)19-8-7-17(11-20(19)27(30)31)34(32,33)25-16-4-2-1-3-5-16/h1-13,25,28H
- Stored Murcko scaffold
- n1cc([CH]c2ccccc2)cn1-c3ccc(SNc4ccccc4)cc3
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 152.81 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 482.443 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.404
- 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 · 24791704