Molecule card · MolClass #14857
1912773
1912773: 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
- 14857
- InChIKey
- QDGBAEAQKJHKAY-UHFFFAOYSA-N
- Canonical SMILES
- NNC(=O)CC1NN=C2c3ccccc3(CCC12)
- Standard InChI
- InChI=1S/C13H16N4O/c14-15-12(18)7-11-10-6-5-8-3-1-2-4-9(8)13(10)17-16-11/h1-4,10-11,16H,5-7,14H2,(H,15,18)
- Stored Murcko scaffold
- N=1NCC2C1c3ccccc3CC2
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
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 3
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 3
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.51 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 244.293 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.274
- 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 · 1912773