Molecule card · MolClass #24685
3643-2657
3643-2657: 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
- Imported compound names
- 3643-2657Compound aggregation · compound_name
- MolClass ID
- 24685
- InChIKey
- RIFRLZGDUVJFMO-UHFFFAOYSA-N
- Canonical SMILES
- CCOC(=O)c2cnc1c3ccccc3(ccc1c2(NCC(C)C))
- Standard InChI
- InChI=1S/C20H22N2O2/c1-4-24-20(23)17-12-22-18-15-8-6-5-7-14(15)9-10-16(18)19(17)21-11-13(2)3/h5-10,12-13H,4,11H2,1-3H3,(H,21,22)
- Stored Murcko scaffold
- n1cccc2ccc3ccccc3c12
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.
- 163275-58-9#2614
- 163275-62-5#3203
- 163275-57-8#5768
- 163275-61-4#6031
- 67410-22-4#6283
- 163275-60-3#6379
- 163275-64-7#6808
- 230-27-3#7192
- 163275-59-0#7286
- 24811349#29509
- 49644446#33140
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.22 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 322.402 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.903
- 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.
Compound aggregation
Dataset #16 · 3643-2657