Molecule card · MolClass #32485
26671344
26671344: 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
- 26671344Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32485
- InChIKey
- DDRZOYPCABIDOL-UHFFFAOYSA-N
- Canonical SMILES
- CC2=CC(c1ccccc1)n3nc(NC(=O)CCC(=O)O)nc3(N2)
- Standard InChI
- InChI=1S/C16H17N5O3/c1-10-9-12(11-5-3-2-4-6-11)21-16(17-10)19-15(20-21)18-13(22)7-8-14(23)24/h2-6,9,12H,7-8H2,1H3,(H,23,24)(H2,17,18,19,20,22)
- Stored Murcko scaffold
- n1cnn2c1NC=CC2c3ccccc3
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
- 7
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 109.14 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 327.338 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.615
- 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 · 26671344