Molecule card · MolClass #32689
49648524
49648524: 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
- 49648524Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 32689
- InChIKey
- SURLLZFZRLZTBI-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc2ccc3ccc1cccnc1c3(n2)
- Standard InChI
- InChI=1S/C13H8N2O/c16-8-11-6-5-10-4-3-9-2-1-7-14-12(9)13(10)15-11/h1-8H
- Stored Murcko scaffold
- n1cccc2ccc3cccnc3c12
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.
- LOPAC 01170#911
- 191861-19-5#6436
- 131862-18-5#7138
- 1523100#16734
- JFD 03909#57245
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 42.85 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 208.216 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.013
- 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 · 49648524