Molecule card · MolClass #24567
8011-9688
8011-9688: 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
- Imported compound names
- 8011-9688Compound aggregation · compound_name
- MolClass ID
- 24567
- InChIKey
- KZYMRIJBPNFFEV-UHFFFAOYSA-N
- Canonical SMILES
- N#CCCN1C=C(F)C(N)=NC1(=O)
- Standard InChI
- InChI=1S/C7H7FN4O/c8-5-4-12(3-1-2-9)7(13)11-6(5)10/h4H,1,3H2,(H2,10,11,13)
- Stored Murcko scaffold
- n1cnccc1
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.
- LOPAC 01345#370
- LOPAC 01098#750
- 636-26-0#2519
- 133762-82-0#2661
- 7627-38-5#3617
- 962-58-3#3718
- 56-04-2#3989
- 333-41-5#4609
- 66-75-1#4993
- 65-86-1#5787
- 1193-24-4#5851
- 133762-86-4#6048
- 3764-01-0#6272
- 133762-84-2#6532
- 41840-28-2#6807
- 56-05-3#7081
- 1023644#11615
- 1026338#11622
- 1037664#11987
- 1917431#12998
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 5
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 82.48 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 182.155 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- -1.042
- 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.
Compound aggregation
Dataset #16 · 8011-9688