Molecule card · MolClass #30022
49644639
49644639: 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
- 49644639Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30022
- InChIKey
- DSTBWTBWHVNMMR-UHFFFAOYSA-N
- Canonical SMILES
- Cc1c(C)sc2N=C(OC(=O)c12)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C14H10BrNO2S/c1-7-8(2)19-13-11(7)14(17)18-12(16-13)9-3-5-10(15)6-4-9/h3-6H,1-2H3
- Stored Murcko scaffold
- N1=C(O[CH]c2ccsc12)c3ccccc3
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 66.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 336.205 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.671
- 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 · 49644639