Molecule card · MolClass #16726
1719734
1719734: 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
- 16726
- InChIKey
- FLVSTAYIWJBCJU-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1cncc1Cl)C2CCNCC2
- Standard InChI
- InChI=1S/C10H8ClN3O/c11-10-5-13-7-14(10)6-9(15)8-1-3-12-4-2-8/h1-5,7H,6H2
- Stored Murcko scaffold
- n1ccc(cc1)[CH]Cn2cncc2
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 47.78 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 221.643 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.86
- 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 · 1719734