Molecule card · MolClass #26603
49729355
49729355: 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
- 49729355Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 26603
- InChIKey
- HRJLWHUNBAQPEX-UHFFFAOYSA-N
- Canonical SMILES
- CN2C(N)=Nc3nc(CCc1ccccc1)c(O)nc3(C2(=O))
- Standard InChI
- InChI=1S/C15H15N5O2/c1-20-14(22)11-12(19-15(20)16)17-10(13(21)18-11)8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H,18,21)(H2,16,17,19)
- Stored Murcko scaffold
- n1cnc2nc(cnc2c1)CCc3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 104.7 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 297.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.162
- 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 · 49729355