Molecule card · MolClass #30212
24794454
24794454: 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
- 24794454Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30212
- InChIKey
- SICFRWSBBLSXKV-UHFFFAOYSA-N
- Canonical SMILES
- N=C(NOC(=O)COc2ccc1ccccc1c2Br)c3cccnc3
- Standard InChI
- InChI=1S/C18H14BrN3O3/c19-17-14-6-2-1-4-12(14)7-8-15(17)24-11-16(23)25-22-18(20)13-5-3-9-21-10-13/h1-10H,11H2,(H2,20,22)
- Stored Murcko scaffold
- n1cccc(c1)[CH]NO[CH]COc2ccc3ccccc3c2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 84.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 400.226 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.439
- 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 · 24794454