Molecule card · MolClass #24915
3672-0045
3672-0045: 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
- 3672-0045Compound aggregation · compound_name
- MolClass ID
- 24915
- InChIKey
- MHBQOAILOCNGPI-UHFFFAOYSA-N
- Canonical SMILES
- OC(COc1ccccc1)CN2CCN(CC2)c3ccccc3
- Standard InChI
- InChI=1S/C19H24N2O2/c22-18(16-23-19-9-5-2-6-10-19)15-20-11-13-21(14-12-20)17-7-3-1-4-8-17/h1-10,18,22H,11-16H2
- Stored Murcko scaffold
- O(c1ccccc1)CCCN2CCN(c3ccccc3)CC2
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
- 3
- 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
- 35.94 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 312.407 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.049
- 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 · 3672-0045