Molecule card · MolClass #31264
3713507
3713507: 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
- 3713507Antifungal Pump Inhibitors · compound_name3713507Mitochondrial Fusion · compound_name
- MolClass ID
- 31264
- InChIKey
- VBKHJNDKIJHXFB-UHFFFAOYSA-N
- Canonical SMILES
- OCCN3N=C1c4ccccc4(N=C1N(c2ccccc2)C3=S)
- Standard InChI
- InChI=1S/C17H14N4OS/c22-11-10-20-17(23)21(12-6-2-1-3-7-12)16-15(19-20)13-8-4-5-9-14(13)18-16/h1-9,22H,10-11H2
- Stored Murcko scaffold
- n1nc2-c(nc3ccccc32)n(c1)-c4ccccc4
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 83.52 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.386 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.091
- 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 · 3713507
Mitochondrial Fusion
Dataset #19 · 3713507