Molecule card · MolClass #28469
17515522
17515522: 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
- 17515522Antifungal Pump Inhibitors · compound_name17515522Mitochondrial Fusion · compound_name
- MolClass ID
- 28469
- InChIKey
- WHWIVUJIWKXZLO-ZGVGYNHESA-N
- Canonical SMILES
- N=C2N(N=Cc1ccco1)C(=CS2)c3ccccc3
- Standard InChI
- InChI=1S/C14H11N3OS/c15-14-17(16-9-12-7-4-8-18-12)13(10-19-14)11-5-2-1-3-6-11/h1-10,15H/b15-14?,16-9+
- Stored Murcko scaffold
- N(=Cc1occc1)N2[CH]SC=C2c3ccccc3
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.
- 24825606#33731
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 3
- 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
- 77.89 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 269.323 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.825
- 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 · 17515522
Mitochondrial Fusion
Dataset #19 · 17515522