Molecule card · MolClass #33171
49667084
49667084: 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
- 49667084Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33171
- InChIKey
- RZRBQWXPGLWHCN-UHFFFAOYSA-N
- Canonical SMILES
- CCCn2c3ccccc3(c1C=NN(CC(=O)O)C(=O)c12)
- Standard InChI
- InChI=1S/C15H15N3O3/c1-2-7-17-12-6-4-3-5-10(12)11-8-16-18(9-13(19)20)15(21)14(11)17/h3-6,8H,2,7,9H2,1H3,(H,19,20)
- Stored Murcko scaffold
- n1ncc2c(c1)[nH]c3ccccc32
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.9 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 285.298 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.727
- 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 · 49667084