Molecule card · MolClass #16004
1918396
1918396: 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
- 16004
- InChIKey
- LSKSYJASJJPZNN-FIFLTTCUSA-N
- Canonical SMILES
- O=[N+]([O-])C(=C1NCCO1)C(=C(N2CCOCC2)Cl)Cl
- Standard InChI
- InChI=1S/C10H13Cl2N3O4/c11-7(9(12)14-2-5-18-6-3-14)8(15(16)17)10-13-1-4-19-10/h13H,1-6H2/b9-7+,10-8+
- Stored Murcko scaffold
- O1C(=CC=CN2CCOCC2)NCC1
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 76.87 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 310.134 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.306
- 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 · 1918396