Molecule card · MolClass #12019

1320

1320: 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: 12019
InChIKey: FXLVCCDIUNLGKU-BRUCSKOJSA-N
Canonical SMILES: CC2(CCC3(C)(CCC4(C)(C5=CC=C1C=C(O)C(=O)C=C1C5(C)(CCC4(C)(C3(C2))))))C(=O)O
Standard InChI: InChI=1S/C28H36O4/c1-24-8-9-25(2,23(31)32)16-22(24)28(5)13-11-26(3)18-15-20(30)19(29)14-17(18)6-7-21(26)27(28,4)12-10-24/h6-7,14-15,22,29H,8-13,16H2,1-5H3,(H,31,32)/t22-,24-,25-,26+,27-,28+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)=CC=C3C2CCC4C3CCC5CCCCC54

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 74.6 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 436.584 g/mol; CDK 2.12 · 2026-08-19
XLogP: 7.799; 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.

BetaCell Transdifferentiation
Dataset #11 · 1320