Molecule card · MolClass #33450
26726446
26726446: 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
- 26726446Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33450
- InChIKey
- KZSDKSXIOMQLTI-UHFFFAOYSA-N
- Canonical SMILES
- Cc1cc(no1)C(=O)NNc2ccc(C)c(C)c2
- Standard InChI
- InChI=1S/C13H15N3O2/c1-8-4-5-11(6-9(8)2)14-15-13(17)12-7-10(3)18-16-12/h4-7,14H,1-3H3,(H,15,17)
- Stored Murcko scaffold
- n1occc1[CH]NNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.119
- 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 · 26726446