Molecule card · MolClass #23860
ZINC00745374
ZINC00745374: 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
- ZINC00745374Metabolite Likeness · compound_name
- MolClass ID
- 23860
- InChIKey
- NTULTBVPKGWFIY-UHFFFAOYSA-N
- Canonical SMILES
- CCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)Nc3ccc(F)c(F)c3
- Standard InChI
- InChI=1S/C24H26ClF2N5O2/c1-5-31(23(34)28-15-10-11-17(26)18(27)12-15)14-22(33)29-21-13-20(24(2,3)4)30-32(21)19-9-7-6-8-16(19)25/h6-13H,5,14H2,1-4H3,(H,28,34)(H,29,33)
- Stored Murcko scaffold
- n1ccc(N[CH]C[N][CH]Nc2ccccc2)n1-c3ccccc3
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
- 6
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 10
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 79.26 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 489.946 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.724
- 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.
Metabolite Likeness
Dataset #15 · ZINC00745374