Molecule card · MolClass #27314
844965
844965: 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
- 844965Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 27314
- InChIKey
- LEQLMZLTHGZUOL-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)cccc2n3cccn3
- Standard InChI
- InChI=1S/C13H10N2/c1-2-7-12-11(5-1)6-3-8-13(12)15-10-4-9-14-15/h1-10H
- Stored Murcko scaffold
- n1cccn1-c2cccc3ccccc32
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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 194.232 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.429
- 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 · 844965