Molecule card · MolClass #30780
14727900
14727900: 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
- 14727900Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30780
- InChIKey
- RXNBEOIVBJNPCA-UHFFFAOYSA-N
- Canonical SMILES
- O=C2N=C1N(CCS1)c3ccc(cc23)Br
- Standard InChI
- InChI=1S/C10H7BrN2OS/c11-6-1-2-8-7(5-6)9(14)12-10-13(8)3-4-15-10/h1-2,5H,3-4H2
- Stored Murcko scaffold
- N=1[CH]c2ccccc2N3C1SCC3
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 57.97 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 283.145 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.27
- 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 · 14727900