Molecule card · MolClass #17605
1978389
1978389: 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
- 17605
- InChIKey
- OYTAKEPGVBDMGG-YFKPBYRVSA-N
- Canonical SMILES
- CNc1nc(nc(n1)N2CCCC2(C(=O)O))OC(C(F)(F)F)C(F)(F)F
- Standard InChI
- InChI=1S/C12H13F6N5O3/c1-19-8-20-9(23-4-2-3-5(23)6(24)25)22-10(21-8)26-7(11(13,14)15)12(16,17)18/h5,7H,2-4H2,1H3,(H,24,25)(H,19,20,21,22)/t5-/m0/s1
- Stored Murcko scaffold
- n1cnc(nc1)N2CCCC2
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.
- 14726864#51829
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 100.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 389.254 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.851
- 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 · 1978389