Molecule card · MolClass #81023

JFD 02452

JFD 02452: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: JFD 02452Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 81023
InChIKey: IRFGOAXIDQRBIK-OPXTWKRWSA-N
Canonical SMILES: CC(=O)NC6C(O)C(O)C(CO)OC6(OC5CCC4(C)(C(CCC2(C)(C4(CC=C1C3CC(C)(C)CC(C(=O)O)C3(CCC12(C)))))C5(C)(C)))
Standard InChI: InChI=1S/C38H61NO8/c1-20(41)39-29-31(43)30(42)25(19-40)46-33(29)47-28-13-14-36(6)26(35(28,4)5)12-16-38(8)27(36)10-9-24-22-17-34(2,3)18-23(32(44)45)21(22)11-15-37(24,38)7/h9,21-23,25-31,33,40,42-43H,10-19H2,1-8H3,(H,39,41)(H,44,45)/t21?,22?,23-,25-,26?,27?,28+,29-,30-,31-,33+,36+,37-,38-/m1/s1
Stored Murcko scaffold: O1CCCCC1OC2CCC3C(CCC4C5C(=CCC43)C6CCCCC6CC5)C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 145.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 659.894 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.46; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · JFD 02452