Molecule card · MolClass #29988
49673787
49673787: 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
- 49673787Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29988
- InChIKey
- IWCLBBZMGLEYTN-UHFFFAOYSA-N
- Canonical SMILES
- CN(Cc1ccsc1)C(=O)CN2C=C(C=CC2(=O))Br
- Standard InChI
- InChI=1S/C13H13BrN2O2S/c1-15(6-10-4-5-19-9-10)13(18)8-16-7-11(14)2-3-12(16)17/h2-5,7,9H,6,8H2,1H3
- Stored Murcko scaffold
- [N]([CH]CN1C=CC=C[CH]1)Cc2cscc2
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.86 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 341.225 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.198
- 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 · 49673787