Molecule card · MolClass #30635
49667792
49667792: 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
- 49667792Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 30635
- InChIKey
- UTJRGNCYPLAFDJ-UHFFFAOYSA-N
- Canonical SMILES
- CCC3(C)(Cc1ccccc1c2ncnc(O)c23)
- Standard InChI
- InChI=1S/C15H16N2O/c1-3-15(2)8-10-6-4-5-7-11(10)13-12(15)14(18)17-9-16-13/h4-7,9H,3,8H2,1-2H3,(H,16,17,18)
- Stored Murcko scaffold
- n1cnc2-c3ccccc3CCc2c1
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.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 46.01 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 240.301 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.678
- 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 · 49667792