Molecule card · MolClass #17665
1974509
1974509: 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
- 17665
- InChIKey
- YHQDBFJNEZSSES-UHFFFAOYSA-N
- Canonical SMILES
- O=Cc3cn(Cc1nc(no1)c2ccc(cc2)Br)c4ccccc34
- Standard InChI
- InChI=1S/C18H12BrN3O2/c19-14-7-5-12(6-8-14)18-20-17(24-21-18)10-22-9-13(11-23)15-3-1-2-4-16(15)22/h1-9,11H,10H2
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)Cn3ccc4ccccc43
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
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 60.92 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 382.211 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.403
- 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 · 1974509