Molecule card · MolClass #27172
14725527
14725527: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
2 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 14725527Antifungal Pump Inhibitors · compound_name14725527Mitochondrial Fusion · compound_name
- MolClass ID
- 27172
- InChIKey
- BNFUEZMEJGCGKN-UHFFFAOYSA-N
- Canonical SMILES
- C1CCC3(CC1)(NC(=NC=2CCCCC=23)S)
- Standard InChI
- InChI=1S/C13H20N2S/c16-12-14-11-7-3-2-6-10(11)13(15-12)8-4-1-5-9-13/h1-9H2,(H2,14,15,16)
- Stored Murcko scaffold
- N1=CNC2(C3=C1CCCC3)CCCCC2
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.
- 3711442#39583
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- 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
- 63.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.492
- 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 · 14725527
Mitochondrial Fusion
Dataset #19 · 14725527