Molecule card · MolClass #34091
4248707
4248707: 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
- 4248707Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34091
- InChIKey
- LOOMSYQSPCCJAX-HNENSFHCSA-N
- Canonical SMILES
- CC1CCCN(C1)C(=O)CSCC(=O)N=C3N(C)c2ccccc2S3
- Standard InChI
- InChI=1S/C18H23N3O2S2/c1-13-6-5-9-21(10-13)17(23)12-24-11-16(22)19-18-20(2)14-7-3-4-8-15(14)25-18/h3-4,7-8,13H,5-6,9-12H2,1-2H3/b19-18-
- Stored Murcko scaffold
- N([CH]CSC[CH]N1CCCCC1)=C2Sc3ccccc3N2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 103.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 377.527 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.204
- 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 · 4248707