Molecule card · MolClass #18493
1938061
1938061: 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
- 18493
- InChIKey
- HBJCSIUTZKXSKB-UHFFFAOYSA-N
- Canonical SMILES
- O=C2NCc1ccccc1c3ccccc23
- Standard InChI
- InChI=1S/C14H11NO/c16-14-13-8-4-3-7-12(13)11-6-2-1-5-10(11)9-15-14/h1-8H,9H2,(H,15,16)
- Stored Murcko scaffold
- c1ccc-2c(c1)[CH]NCc3ccccc23
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 0
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.1 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 209.244 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.543
- 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 · 1938061