Molecule card · MolClass #14338
3068991
3068991: 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
- 14338
- InChIKey
- AMEDUGYUVCLALS-UHFFFAOYSA-O
- Canonical SMILES
- Oc1ccc2cc[n+](cc2(c1))Cc3cc4OCOc4(cc3Br)
- Standard InChI
- InChI=1S/C17H12BrNO3/c18-15-7-17-16(21-10-22-17)6-13(15)9-19-4-3-11-1-2-14(20)5-12(11)8-19/h1-8H,9-10H2/p+1
- Stored Murcko scaffold
- O1c2ccc(cc2OC1)C[n+]3ccc4ccccc4c3
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
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 42.57 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 359.194 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.087
- 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 · 3068991