Molecule card · MolClass #17202
1635005
1635005: 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
- 17202
- InChIKey
- ULFPACKKSJHNIT-UHFFFAOYSA-N
- Canonical SMILES
- O=C1CC(=Nc2ccccc2(N1))c3ccccc3Cl
- Standard InChI
- InChI=1S/C15H11ClN2O/c16-11-6-2-1-5-10(11)14-9-15(19)18-13-8-4-3-7-12(13)17-14/h1-8H,9H2,(H,18,19)
- Stored Murcko scaffold
- N=1c2ccccc2N[CH]CC1c3ccccc3
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.
- 24803584#30056
- 26731715#30702
- 14725155#39962
- 14745274#41162
- COc1ccc2N=C(CC(=S)Nc2c1)c1ccccc1#150919
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
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 41.46 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 270.714 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.952
- 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 · 1635005