Molecule card · MolClass #25894
22412999
22412999: 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
- 22412999Antifungal Pump Inhibitors · compound_name22412999Mitochondrial Fusion · compound_name
- MolClass ID
- 25894
- InChIKey
- IZBZBDKHJOXDFH-UHFFFAOYSA-N
- Canonical SMILES
- CCCN2CNC(N(CC1CCCO1)C2)=S
- Standard InChI
- InChI=1S/C11H21N3OS/c1-2-5-13-8-12-11(16)14(9-13)7-10-4-3-6-15-10/h10H,2-9H2,1H3,(H,12,16)
- Stored Murcko scaffold
- O1CCCC1CN2[CH]NCNC2
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
- 4
- 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
- 59.83 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 243.37 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.859
- 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 · 22412999
Mitochondrial Fusion
Dataset #19 · 22412999