Molecule card · MolClass #30244
49734309
49734309: 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
- 49734309Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30244
- InChIKey
- RBBWKCULVAZWRP-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc1ccccc1c4cn(CN3C(=O)c2ccccc2C3(=O))nn4
- Standard InChI
- InChI=1S/C18H12N4O3/c23-10-12-5-1-2-6-13(12)16-9-21(20-19-16)11-22-17(24)14-7-3-4-8-15(14)18(22)25/h1-10H,11H2
- Stored Murcko scaffold
- n1nn(cc1-c2ccccc2)Cn3cc4ccccc4c3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 332.314 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.67
- 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 · 49734309