Molecule card · MolClass #16566
1525163
1525163: 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
- 16566
- InChIKey
- HABRXNHACSIBAF-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1ncon1)Nc2cc(cc(c2)Cl)Cl
- Standard InChI
- InChI=1S/C10H7Cl2N3O2/c11-6-1-7(12)3-8(2-6)14-10(16)4-9-13-5-17-15-9/h1-3,5H,4H2,(H,14,16)
- Stored Murcko scaffold
- n1ocnc1C[CH]Nc2ccccc2
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 68.02 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 272.088 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.043
- 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 · 1525163