Molecule card · MolClass #16922
1982315
1982315: 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
- 16922
- InChIKey
- WRFTYQBCXJYCQT-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1(OC))C4(O)(C[N+](c2ccccc2)=C3CCCCN34)
- Standard InChI
- InChI=1S/C21H25N2O3/c1-25-18-12-11-16(14-19(18)26-2)21(24)15-22(17-8-4-3-5-9-17)20-10-6-7-13-23(20)21/h3-5,8-9,11-12,14,24H,6-7,10,13,15H2,1-2H3/q+1
- Stored Murcko scaffold
- c1ccc(cc1)[N+]2=C3N(CCCC3)C(c4ccccc4)C2
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.
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
- 44.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 353.436 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.155
- 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 · 1982315