Molecule card · MolClass #33289
855891
855891: 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
- 855891Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 33289
- InChIKey
- Not recorded
- Canonical SMILES
- c1ccc3c(c1)[nH]c2CNCCc23
- Standard InChI
- null
- Stored Murcko scaffold
- c1ccc2c(c1)[nH]c3c2CCNC3
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 00612#99
- 6052-68-2#2534
- 5470-37-1#4294
- 73198-02-4#6870
- 5470-37-1#7523
- 73198-02-4#8317
- 6052-68-2#8811
- 1868#9733
- 56314670#33585
- 858525#38269
- 4250872#40942
- 4248391#42106
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 27.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 172.227 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.774
- 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 · 855891