Molecule card · MolClass #11884

1234

1234: 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: 11884
InChIKey: VHRSUDSXCMQTMA-IETLARDKSA-N
Canonical SMILES: CC2CC1C4CCC(O)(C(=O)CO)C4(C)(CC(O)C1C3(C)(C=CC(=O)C=C23))
Standard InChI: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14?,15?,17-,19?,20-,21-,22-/m0/s1
Stored Murcko scaffold: [CH]1C=CC2C(=C1)CCC3C2CCC4CCCC43

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.83 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 374.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.525; 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 · 1234