Molecule card · MolClass #17706
3117963
3117963: 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
- 17706
- InChIKey
- TUWFWUWRAYGISO-UHFFFAOYSA-N
- Canonical SMILES
- COC(=O)c1cccc(c1)Oc3nc(Nc2ccccc2(F))nc(n3)N4CCC5C=CC=CC5(C4)
- Standard InChI
- InChI=1S/C26H24FN5O3/c1-34-23(33)18-9-6-10-20(15-18)35-26-30-24(28-22-12-5-4-11-21(22)27)29-25(31-26)32-14-13-17-7-2-3-8-19(17)16-32/h2-12,15,17,19H,13-14,16H2,1H3,(H,28,29,30,31)
- Stored Murcko scaffold
- n1c(nc(nc1Nc2ccccc2)N3CCC4C=CC=CC4C3)Oc5ccccc5
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
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 89.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.5 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 5.499
- 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 · 3117963