Molecule card · MolClass #17934
1985346
1985346: 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
- 17934
- InChIKey
- QJOFMKAKLNAIOX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ccc(cc1)n2cccc2)NCc3cccs3
- Standard InChI
- InChI=1S/C17H16N2OS/c20-17(18-13-16-4-3-11-21-16)12-14-5-7-15(8-6-14)19-9-1-2-10-19/h1-11H,12-13H2,(H,18,20)
- Stored Murcko scaffold
- s1cccc1CN[CH]Cc2ccc(cc2)-n3cccc3
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 62.27 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 296.388 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.475
- 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 · 1985346