Molecule card · MolClass #23810

ZINC29898615

ZINC29898615: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: ZINC29898615Metabolite Likeness · compound_name
MolClass ID: 23810
InChIKey: FFDUEHZZFZKSDC-UHFFFAOYSA-N
Canonical SMILES: CN(Cc1ccc(cc1)C(=O)NCC(F)(F)F)CN3C(=O)C(=O)N(C2CCCCC2)C3(=O)
Standard InChI: InChI=1S/C21H25F3N4O4/c1-26(11-14-7-9-15(10-8-14)17(29)25-12-21(22,23)24)13-27-18(30)19(31)28(20(27)32)16-5-3-2-4-6-16/h7-10,16H,2-6,11-13H2,1H3,(H,25,29)
Stored Murcko scaffold: c1ccc(cc1)CNCN2[CH][CH]N([CH]2)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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.444 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.204; 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 · ZINC29898615