Molecule card · MolClass #16007
1918027
1918027: 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
- 16007
- InChIKey
- DNYDRXZHNAOSLL-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)NNC2CC(=O)N(C2(=O))N(C)C
- Standard InChI
- InChI=1S/C13H18N4O2/c1-9-4-6-10(7-5-9)14-15-11-8-12(18)17(13(11)19)16(2)3/h4-7,11,14-15H,8H2,1-3H3
- Stored Murcko scaffold
- [N]1[CH]CC([CH]1)NNc2ccccc2
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
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 64.68 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 262.308 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.189
- 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 · 1918027