Molecule card · MolClass #30792
49666030
49666030: 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
- 49666030Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30792
- InChIKey
- IQEGGKBPMHGYIP-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Nc1nccs1)C(C(c2ccccc2)Br)Br
- Standard InChI
- InChI=1S/C12H10Br2N2OS/c13-9(8-4-2-1-3-5-8)10(14)11(17)16-12-15-6-7-18-12/h1-7,9-10H,(H,15,16,17)
- Stored Murcko scaffold
- n1ccsc1N[CH]CCc2ccccc2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.23 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 390.094 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.776
- 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 · 49666030