Molecule card · MolClass #18197
1674829
1674829: 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
- 18197
- InChIKey
- RFJWGQMDFDQIJJ-UHFFFAOYSA-N
- Canonical SMILES
- CC1NN(CC(=O)N(C)C)C(=O)c2ccccc12
- Standard InChI
- InChI=1S/C13H15N3O2/c1-9-10-6-4-5-7-11(10)13(18)16(14-9)8-12(17)15(2)3/h4-7H,8H2,1-3H3
- Stored Murcko scaffold
- N1=Cc2ccccc2[CH]N1
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.
- 78859-43-5#8272
- 1984289#16603
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- 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
- 37.38 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 245.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.954
- 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 · 1674829