Molecule card · MolClass #26006
24810399
24810399: 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
- 24810399Antifungal Pump Inhibitors · compound_name24810399Mitochondrial Fusion · compound_name
- MolClass ID
- 26006
- InChIKey
- OHCGSPLSJSGOQU-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)C3=CSC4=NNC2(CCCCC2)NN34
- Standard InChI
- InChI=1S/C16H20N4S/c1-12-5-7-13(8-6-12)14-11-21-15-17-18-16(19-20(14)15)9-3-2-4-10-16/h5-8,11,18-19H,2-4,9-10H2,1H3
- Stored Murcko scaffold
- N=1NC2(NN3C1SC=C3c4ccccc4)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 300.423 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.429
- 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 · 24810399
Mitochondrial Fusion
Dataset #19 · 24810399