Molecule card · MolClass #5029

79748-81-5

79748-81-5: 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

MolClass ID: 5029
InChIKey: FZFYFSUIOSWLHW-UHFFFAOYSA-N
Canonical SMILES: CC=C(C=C(C)C=C(C)C=CC=C(C)C(=O)C12(OC2(C(O)(CCO)NC1(=O))))C(=O)OC
Standard InChI: InChI=1S/C23H29NO7/c1-6-17(19(27)30-5)13-15(3)12-14(2)8-7-9-16(4)18(26)23-20(31-23)22(29,10-11-25)24-21(23)28/h6-9,12-13,20,25,29H,10-11H2,1-5H3,(H,24,28)
Stored Murcko scaffold: O1C2[CH]NCC12

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 431.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.582; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Toxicity Benchmark
Dataset #5 · 79748-81-5