Molecule card · MolClass #27196
24841005
24841005: 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
- 24841005Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27196
- InChIKey
- OPRUTASSYAGEDI-UHFFFAOYSA-N
- Canonical SMILES
- N#Cc2c1ccc(O)cc1n3ccccc23
- Standard InChI
- InChI=1S/C13H8N2O/c14-8-11-10-5-4-9(16)7-13(10)15-6-2-1-3-12(11)15/h1-7,16H
- Stored Murcko scaffold
- c1ccc2c(c1)cc3ccccn32
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.
- 24824509#38510
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 48.43 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.381
- 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 · 24841005