Molecule card · MolClass #17151
1151088
1151088: 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
- 17151
- InChIKey
- WVIPJYOTRZPIAR-UHFFFAOYSA-N
- Canonical SMILES
- Cn3cnc2c3(C(=O)N(Cc1ccc(F)cc1)C(=O)N2(C))
- Standard InChI
- InChI=1S/C14H13FN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3
- Stored Murcko scaffold
- n1c[nH]c2[CH]N([CH]Nc12)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
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.96 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 288.278 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.773
- 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 · 1151088