Molecule card · MolClass #16611
1479148
1479148: 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
- 16611
- InChIKey
- ZSQUIYKMASMHPU-UHFFFAOYSA-N
- Canonical SMILES
- c2ccn3cc(CN1CCOCC1)nc3(c2)
- Standard InChI
- InChI=1S/C12H15N3O/c1-2-4-15-10-11(13-12(15)3-1)9-14-5-7-16-8-6-14/h1-4,10H,5-9H2
- Stored Murcko scaffold
- n1c2ccccn2cc1CN3CCOCC3
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 29.77 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 217.267 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.237
- 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 · 1479148