Molecule card · MolClass #17985
1920560
1920560: 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
- 17985
- InChIKey
- ALNZAYZSEQJOBU-ATVHPVEESA-N
- Canonical SMILES
- c1ccc3c(c1)C(=CC2CCNCC2)C4CCCNC34
- Standard InChI
- InChI=1S/C18H12N2/c1-2-5-15-14(4-1)17(12-13-7-10-19-11-8-13)16-6-3-9-20-18(15)16/h1-12H/b17-12-
- Stored Murcko scaffold
- n1ccc(cc1)C=C2c3cccnc3-c4ccccc42
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
- 0
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 1
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 25.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 256.302 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.67
- 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 · 1920560