Molecule card · MolClass #31176
7976745
7976745: 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
- 7976745Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31176
- InChIKey
- KOQBSUWXFIYNDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)C3C(C)N=C1N(C(=O)CS1)C3(c2cccc(c2)Br)
- Standard InChI
- InChI=1S/C16H17BrN2O3S/c1-3-22-15(21)13-9(2)18-16-19(12(20)8-23-16)14(13)10-5-4-6-11(17)7-10/h4-7,9,13-14H,3,8H2,1-2H3
- Stored Murcko scaffold
- N1=C2SC[CH]N2C(c3ccccc3)CC1
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 397.288 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.724
- 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 · 7976745