Molecule card · MolClass #16070
3122576
3122576: 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
- 16070
- InChIKey
- JGDYBGKZVWWMSL-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CC1CCCCC1)OCN3NNc2ccccc2C3(=O)
- Standard InChI
- InChI=1S/C16H19N3O3/c20-15(10-12-6-2-1-3-7-12)22-11-19-16(21)13-8-4-5-9-14(13)17-18-19/h4-5,8-9,12H,1-3,6-7,10-11H2
- Stored Murcko scaffold
- N1=NN([CH]c2ccccc12)CO[CH]CC3CCCCC3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 43.37 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 301.341 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.104
- 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 · 3122576