Molecule card · MolClass #23430
ZINC19601263
ZINC19601263: 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
- ZINC19601263Metabolite Likeness · compound_name
- MolClass ID
- 23430
- InChIKey
- FPTIVDQQADDQLN-UHFFFAOYSA-N
- Canonical SMILES
- O=C(Cc1coc2cc3CCCc3(cc12))NCc4ccc(cc4)OC(F)F
- Standard InChI
- InChI=1S/C21H19F2NO3/c22-21(23)27-17-6-4-13(5-7-17)11-24-20(25)10-16-12-26-19-9-15-3-1-2-14(15)8-18(16)19/h4-9,12,21H,1-3,10-11H2,(H,24,25)
- Stored Murcko scaffold
- o1cc(c2cc3c(cc12)CCC3)C[CH]NCc4ccccc4
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
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 7
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 51.47 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 371.378 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 4.469
- 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 · ZINC19601263