Molecule card · MolClass #33832
26661932
26661932: 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
- 26661932Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33832
- InChIKey
- PABWSYAIDXJMII-UHFFFAOYSA-N
- Canonical SMILES
- Cc2ccc3nc(NCC(=O)NN)nc(c1ccccc1)c3(c2)
- Standard InChI
- InChI=1S/C17H17N5O/c1-11-7-8-14-13(9-11)16(12-5-3-2-4-6-12)21-17(20-14)19-10-15(23)22-18/h2-9H,10,18H2,1H3,(H,22,23)(H,19,20,21)
- Stored Murcko scaffold
- n1cnc(-c2ccccc2)c3ccccc13
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 92.93 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 307.35 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.098
- 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 · 26661932