Molecule card · MolClass #25019
K940-1409
K940-1409: 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
- K940-1409Compound aggregation · compound_name
- MolClass ID
- 25019
- InChIKey
- ZHJICPWZVBEMHK-UHFFFAOYSA-N
- Canonical SMILES
- O=C(CCN1CCN(CC1)c2ccc(F)cc2)Nc3ccc(F)cc3
- Standard InChI
- InChI=1S/C19H21F2N3O/c20-15-1-5-17(6-2-15)22-19(25)9-10-23-11-13-24(14-12-23)18-7-3-16(21)4-8-18/h1-8H,9-14H2,(H,22,25)
- Stored Murcko scaffold
- c1ccc(cc1)N[CH]CCN2CCN(c3ccccc3)CC2
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
- 6
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 35.58 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 345.387 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 3.212
- 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 · K940-1409