Molecule card · MolClass #23878
ZINC18096287
ZINC18096287: 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
- ZINC18096287Metabolite Likeness · compound_name
- MolClass ID
- 23878
- InChIKey
- IVFCQAFIIKZZBB-QHCPKHFHSA-N
- Canonical SMILES
- CCOc3ccc4oc(C(=O)NN2C(=O)NC(C)(c1ccc(cc1)OC(F)F)C2(=O))c(C)c4(c3)
- Standard InChI
- InChI=1S/C23H21F2N3O6/c1-4-32-15-9-10-17-16(11-15)12(2)18(34-17)19(29)27-28-20(30)23(3,26-22(28)31)13-5-7-14(8-6-13)33-21(24)25/h5-11,21H,4H2,1-3H3,(H,26,31)(H,27,29)/t23-/m0/s1
- Stored Murcko scaffold
- o1c([CH]NN2[CH]NC([CH]2)c3ccccc3)cc4ccccc14
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
- 8
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 110.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 473.427 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.751
- 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 · ZINC18096287