Molecule card · MolClass #17647
1911097
1911097: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 17647
- InChIKey
- DMEBEBZKVINFJK-NTEUORMPSA-N
- Canonical SMILES
- N#CC(=Cc2cccn2(Cc1cnc(Cl)s1))C(=O)c3ccccc3
- Standard InChI
- InChI=1S/C18H12ClN3OS/c19-18-21-11-16(24-18)12-22-8-4-7-15(22)9-14(10-20)17(23)13-5-2-1-3-6-13/h1-9,11H,12H2/b14-9+
- Stored Murcko scaffold
- n1csc(c1)Cn2cccc2C=C[CH]c3ccccc3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 86.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.827 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.167
- 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.
Auto-fluorescence Prediction
Dataset #13 · 1911097