Molecule card · MolClass #23673

ZINC02120522

ZINC02120522: 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: ZINC02120522Metabolite Likeness · compound_name
MolClass ID: 23673
InChIKey: FMTYSMFCKWJLIJ-UHFFFAOYSA-N
Canonical SMILES: CC3=C(CC(=O)N1CCC(CC1)C(N)=O)C(=O)Oc4c(C)c5occ(c2ccc(cc2)Cl)c5(cc34)
Standard InChI: InChI=1S/C27H25ClN2O5/c1-14-19-11-21-22(16-3-5-18(28)6-4-16)13-34-24(21)15(2)25(19)35-27(33)20(14)12-23(31)30-9-7-17(8-10-30)26(29)32/h3-6,11,13,17H,7-10,12H2,1-2H3,(H2,29,32)
Stored Murcko scaffold: O1[CH]C(=Cc2cc3c(occ3-c4ccccc4)cc12)C[CH]N5CCCCC5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 102.84 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 492.952 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.417; 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 · ZINC02120522