Molecule card · MolClass #16642
1552352
1552352: 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
- 16642
- InChIKey
- RCDBCIGJGWTHMK-UHFFFAOYSA-N
- Canonical SMILES
- CN1CCN(CC1)c2oc(nc2(C#N))c3ccccc3(F)
- Standard InChI
- InChI=1S/C15H15FN4O/c1-19-6-8-20(9-7-19)15-13(10-17)18-14(21-15)11-4-2-3-5-12(11)16/h2-5H,6-9H2,1H3
- Stored Murcko scaffold
- n1cc(oc1-c2ccccc2)N3CCNCC3
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
- 3
- 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
- 56.3 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 286.305 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 1.942
- 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 · 1552352