Molecule card · MolClass #16752
1983105
1983105: 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
- 16752
- InChIKey
- DOHFNCRQENEVLN-UHFFFAOYSA-N
- Canonical SMILES
- CCc1ccc(cc1)c4nnc3ccc2ccccc2n34
- Standard InChI
- InChI=1S/C18H15N3/c1-2-13-7-9-15(10-8-13)18-20-19-17-12-11-14-5-3-4-6-16(14)21(17)18/h3-12H,2H2,1H3
- Stored Murcko scaffold
- n1nc(-c2ccccc2)n3c1ccc4ccccc43
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.
- 24818370#37514
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 30.19 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 273.332 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.417
- 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 · 1983105