Molecule card · MolClass #34412
49647052
49647052: 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
- 49647052Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34412
- InChIKey
- TYWBPEJQINSBBI-UHFFFAOYSA-O
- Canonical SMILES
- CNc2ccc3nc1ccccc1[n+](C)c3(c2)
- Standard InChI
- InChI=1S/C14H13N3/c1-15-10-7-8-12-14(9-10)17(2)13-6-4-3-5-11(13)16-12/h3-9H,1-2H3/p+1
- Stored Murcko scaffold
- n1c2ccccc2[nH+]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.
- 10510-77-7#8969
- 299-11-6#9000
- 49664925#34397
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 28.8 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 224.282 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.693
- 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 · 49647052