Molecule card · MolClass #33858
17513454
17513454: 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
- 17513454Antifungal Pump Inhibitors · compound_name17513454Mitochondrial Fusion · compound_name
- MolClass ID
- 33858
- InChIKey
- WHBTUJJOXPAIET-YBFXNURJSA-N
- Canonical SMILES
- O=C3N(Cc1ccccc1)C(=C(C=NNc2ccccc2)S3)Cl
- Standard InChI
- InChI=1S/C17H14ClN3OS/c18-16-15(11-19-20-14-9-5-2-6-10-14)23-17(22)21(16)12-13-7-3-1-4-8-13/h1-11,20H,12H2/b19-11+
- Stored Murcko scaffold
- N(=CC=1S[CH]N(C1)Cc2ccccc2)Nc3ccccc3
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.
- 17504067#40160
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 343.832 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.625
- 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 · 17513454
Mitochondrial Fusion
Dataset #19 · 17513454