Molecule card · MolClass #29814
49665941
49665941: 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
- 49665941Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 29814
- InChIKey
- GCFISBPLDOPPCX-UHFFFAOYSA-N
- Canonical SMILES
- On2c3cccnc3(nc2(c1ccccc1))
- Standard InChI
- InChI=1S/C12H9N3O/c16-15-10-7-4-8-13-11(10)14-12(15)9-5-2-1-3-6-9/h1-8,16H
- Stored Murcko scaffold
- n1cccc2[nH]c(nc12)-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.
- Sulmazole#1815
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 50.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 211.22 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.669
- 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 · 49665941