Molecule card · MolClass #18280
3118243
3118243: 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
- 18280
- InChIKey
- XKYMAUVGKRZUGA-UHFFFAOYSA-N
- Canonical SMILES
- Cc1ccc(cc1)c4noc(CN2CCN(CC2)c3ccccc3(F))n4
- Standard InChI
- InChI=1S/C20H21FN4O/c1-15-6-8-16(9-7-15)20-22-19(26-23-20)14-24-10-12-25(13-11-24)18-5-3-2-4-17(18)21/h2-9H,10-14H2,1H3
- Stored Murcko scaffold
- n1oc(nc1-c2ccccc2)CN3CCN(c4ccccc4)CC3
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.
- 1289158#10524
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 0
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 4
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 45.4 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 352.406 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.796
- 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 · 3118243