Molecule card · MolClass #16111
3120429
3120429: 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
- 16111
- InChIKey
- XCJAXVZIRWPSBE-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)C1CCN(CC1)C3Nc2ccccc2n4cccc34
- Standard InChI
- InChI=1S/C18H20N4O/c1-19-18(23)13-8-11-21(12-9-13)17-16-7-4-10-22(16)15-6-3-2-5-14(15)20-17/h2-7,10,13H,8-9,11-12H2,1H3,(H,19,23)
- Stored Murcko scaffold
- n1c2ccccc2n3cccc3c1N4CCCCC4
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
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 49.64 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 308.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.147
- 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 · 3120429