Molecule card · MolClass #14766
3039634
3039634: 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
- 14766
- InChIKey
- QBYOLRKVOGOUCQ-UHFFFAOYSA-N
- Canonical SMILES
- O=C(c1ccc3c(c1)ncn3(C2CCCCC2))n4ccnc4
- Standard InChI
- InChI=1S/C17H18N4O/c22-17(20-9-8-18-11-20)13-6-7-16-15(10-13)19-12-21(16)14-4-2-1-3-5-14/h6-12,14H,1-5H2
- Stored Murcko scaffold
- n1ccn(c1)[CH]c2ccc3c(ncn3C4CCCCC4)c2
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
- 1
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 52.71 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 294.352 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.83
- 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 · 3039634