Molecule card · MolClass #30909
845543
845543: 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
- 845543Antifungal Pump Inhibitors · compound_name845543Mitochondrial Fusion · compound_name
- MolClass ID
- 30909
- InChIKey
- HVIHQLGJOGGHSI-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CCCCCN1Sc2ccccc2
- Standard InChI
- InChI=1S/C12H15NOS/c14-12-9-5-2-6-10-13(12)15-11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10H2
- Stored Murcko scaffold
- S(c1ccccc1)N2[CH]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.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.61 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.32 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.814
- 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 · 845543
Mitochondrial Fusion
Dataset #19 · 845543