Molecule card · MolClass #16370
1978708
1978708: 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
- 16370
- InChIKey
- KXALWURUWCCXLJ-UHFFFAOYSA-N
- Canonical SMILES
- c1ccc2c(c1)Cn3c4ccccc4(nc23)
- Standard InChI
- InChI=1S/C14H10N2/c1-2-6-11-10(5-1)9-16-13-8-4-3-7-12(13)15-14(11)16/h1-8H,9H2
- Stored Murcko scaffold
- n1c2ccccc2n3c1-c4ccccc4C3
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
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 17.82 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 206.243 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.552
- 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 · 1978708