Molecule card · MolClass #17965
1981054
1981054: 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
- 17965
- InChIKey
- GBKRMIILRHCQSR-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc(cc1)CN4CNc3cccc2cccc4(c23)
- Standard InChI
- InChI=1S/C18H14N2/c1-2-6-14(7-3-1)12-20-13-19-16-10-4-8-15-9-5-11-17(20)18(15)16/h1-11,13H,12H2
- Stored Murcko scaffold
- N1=CN(c2cccc3cccc1c32)Cc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 0 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 258.318 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.174
- 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 · 1981054