Molecule card · MolClass #18150
1919257
1919257: 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
- 18150
- InChIKey
- YGNMDGIOFPKVQK-LDADJPATSA-N
- Canonical SMILES
- C1CCc3c(C1)cccc3(N=CC2CCNCC2)
- Standard InChI
- InChI=1S/C16H16N2/c1-2-6-15-14(4-1)5-3-7-16(15)18-12-13-8-10-17-11-9-13/h3,5,7-12H,1-2,4,6H2/b18-12+
- Stored Murcko scaffold
- n1ccc(C=Nc2cccc3c2CCCC3)cc1
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
- 1
- 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
- 25.25 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 236.312 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.16
- 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 · 1919257