Molecule card · MolClass #26653
17411340
17411340: 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
- 17411340Antifungal Pump Inhibitors · compound_name17411340Mitochondrial Fusion · compound_name
- MolClass ID
- 26653
- InChIKey
- HKDGCSSFNOHHPI-UHFFFAOYSA-N
- Canonical SMILES
- CCCCCCC1NC(CS1)C(=O)O
- Standard InChI
- InChI=1S/C10H19NO2S/c1-2-3-4-5-6-9-11-8(7-14-9)10(12)13/h8-9,11H,2-7H2,1H3,(H,12,13)
- Stored Murcko scaffold
- S1CNCC1
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.
- 504-78-9#2597
- 92134-97-9#3606
- NOCAS_M208#4104
- 34592-47-7#4195
- 73870-33-4#4296
- NOCAS_M278#4632
- 92134-94-6#6653
- 92134-95-7#6845
- 88381-44-6#7070
- 34592-47-7#7999
- 17507016#35639
- 16952885#35871
- 851838#35894
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 74.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.33 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.806
- 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 · 17411340
Mitochondrial Fusion
Dataset #19 · 17411340