Molecule card · MolClass #35129
17433000
17433000: 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
- 17433000Antifungal Pump Inhibitors · compound_name17433000Mitochondrial Fusion · compound_name
- MolClass ID
- 35129
- InChIKey
- OVGDVQQRNWPDHJ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)Cl)NC(Nc2ccccc2N3CCOCC3)=S
- Standard InChI
- InChI=1S/C19H20ClN3O2S/c20-15-7-5-14(6-8-15)13-18(24)22-19(26)21-16-3-1-2-4-17(16)23-9-11-25-12-10-23/h1-8H,9-13H2,(H2,21,22,24,26)
- Stored Murcko scaffold
- O1CCN(c2ccccc2N[CH]N[CH]Cc3ccccc3)CC1
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.69 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.901 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.808
- 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 · 17433000
Mitochondrial Fusion
Dataset #19 · 17433000