Molecule card · MolClass #28181
7966290
7966290: 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
- 7966290Antifungal Pump Inhibitors · compound_name7966290Mitochondrial Fusion · compound_name
- MolClass ID
- 28181
- InChIKey
- RHIXRBZSWUWWFN-UHFFFAOYSA-N
- Canonical SMILES
- CCN1CCCC(C1)NC(=O)c2c3CCCCc3(cs2)
- Standard InChI
- InChI=1S/C16H24N2OS/c1-2-18-9-5-7-13(10-18)17-16(19)15-14-8-4-3-6-12(14)11-20-15/h11,13H,2-10H2,1H3,(H,17,19)
- Stored Murcko scaffold
- s1cc2c(c1[CH]NC3CNCCC3)CCCC2
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
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 292.441 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.75
- 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 · 7966290
Mitochondrial Fusion
Dataset #19 · 7966290