Molecule card · MolClass #30071
24815699
24815699: 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
- 24815699Antifungal Pump Inhibitors · compound_name24815699Mitochondrial Fusion · compound_name
- MolClass ID
- 30071
- InChIKey
- GBGBVLLXTKIFDQ-CMDGGOBGSA-N
- Canonical SMILES
- CC2=NN=C(N(COC(=O)C=Cc1ccccc1)C2(=O))SC
- Standard InChI
- InChI=1S/C15H15N3O3S/c1-11-14(20)18(15(22-2)17-16-11)10-21-13(19)9-8-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3/b9-8+
- Stored Murcko scaffold
- N=1N=CN([CH]C1)CO[CH]C=Cc2ccccc2
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.63 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 317.365 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.349
- 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 · 24815699
Mitochondrial Fusion
Dataset #19 · 24815699