Molecule card · MolClass #18104
1982357
1982357: 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
- 18104
- InChIKey
- AMXDNQZXRRXBDM-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccccc1C4C=C(Nc3nc2ccccc2n34)c5ccc(cc5)Br
- Standard InChI
- InChI=1S/C23H18BrN3O/c1-28-22-9-5-2-6-17(22)21-14-19(15-10-12-16(24)13-11-15)26-23-25-18-7-3-4-8-20(18)27(21)23/h2-14,21H,1H3,(H,25,26)
- Stored Murcko scaffold
- n1c2ccccc2n3c1NC(=CC3c4ccccc4)c5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 39.08 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 432.313 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 6.939
- 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 · 1982357