Molecule card · MolClass #16836
1969097
1969097: 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
- 16836
- InChIKey
- OFFFYLVVHOSBRW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cn1nnc(n1)c2cc(cc(c2)Cl)Cl)NNC(=O)OCc3c(F)cccc3Cl
- Standard InChI
- InChI=1S/C17H12Cl3FN6O3/c18-10-4-9(5-11(19)6-10)16-23-26-27(25-16)7-15(28)22-24-17(29)30-8-12-13(20)2-1-3-14(12)21/h1-6H,7-8H2,(H,22,28)(H,24,29)
- Stored Murcko scaffold
- n1nn(nc1-c2ccccc2)C[CH]NN[CH]OCc3ccccc3
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 111.03 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.673 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.171
- 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 · 1969097