Molecule card · MolClass #17656
3026904
3026904: 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
- 17656
- InChIKey
- ACLXFAHQRDZZNR-UHFFFAOYSA-N
- Canonical SMILES
- Oc1ccc(cc1)Nc3nc2ccccc2c(n3)N4CCOCC4
- Standard InChI
- InChI=1S/C18H18N4O2/c23-14-7-5-13(6-8-14)19-18-20-16-4-2-1-3-15(16)17(21-18)22-9-11-24-12-10-22/h1-8,23H,9-12H2,(H,19,20,21)
- Stored Murcko scaffold
- n1c(nc(c2ccccc12)N3CCOCC3)Nc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 70.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.362 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.193
- 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 · 3026904