Molecule card · MolClass #16819
1259652
1259652: 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
- 16819
- InChIKey
- AKJZEMOOIFNPJR-UHFFFAOYSA-N
- Canonical SMILES
- CCc3cc1C(=O)C(COc1c(CN2CCOCC2)c3(O))c4cnn(c4)c5ccccc5
- Standard InChI
- InChI=1S/C25H25N3O4/c1-2-17-12-20-24(30)22(18-13-26-28(14-18)19-6-4-3-5-7-19)16-32-25(20)21(23(17)29)15-27-8-10-31-11-9-27/h3-7,12-14,16,29H,2,8-11,15H2,1H3
- Stored Murcko scaffold
- n1cc(cn1-c2ccccc2)C3=COc4c(cccc4CN5CCOCC5)[CH]3
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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 67.59 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 431.485 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.956
- 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 · 1259652