Molecule card · MolClass #28558
845787
845787: 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
- 845787Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 28558
- InChIKey
- YSHVGIKWUJCBLY-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2Cc3ccccc3(NCc2(c1))
- Standard InChI
- InChI=1S/C14H13N/c1-2-7-13-10-15-14-8-4-3-6-12(14)9-11(13)5-1/h1-8,15H,9-10H2
- Stored Murcko scaffold
- c1ccc2c(c1)NCc3ccccc3C2
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 12.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 195.26 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.111
- 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 · 845787