Molecule card · MolClass #28434
14736622
14736622: 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
- 14736622Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28434
- InChIKey
- JAUGSCVEFZGDER-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2cc(ccc2(c1))c3cc4ccccn4(c3)
- Standard InChI
- InChI=1S/C18H13N/c1-2-6-15-11-16(9-8-14(15)5-1)17-12-18-7-3-4-10-19(18)13-17/h1-13H
- Stored Murcko scaffold
- c1ccc2cc(ccc2c1)-c3cc4ccccn4c3
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
- 0
- 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
- 4.41 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.303 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.054
- 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 · 14736622