Molecule card · MolClass #11838

348

348: 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: 11838
InChIKey: LUFAORPFSVMJIW-ZRJUGLEFSA-N
Canonical SMILES: COc5ccc4c(CCC1C4(CCC2(C)(C(CCC12)NCCCCCCN3C(=O)C=CC3(=O))))c5
Standard InChI: InChI=1S/C29H40N2O3/c1-29-16-15-23-22-10-8-21(34-2)19-20(22)7-9-24(23)25(29)11-12-26(29)30-17-5-3-4-6-18-31-27(32)13-14-28(31)33/h8,10,13-14,19,23-26,30H,3-7,9,11-12,15-18H2,1-2H3/t23-,24-,25+,26+,29+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CCC3C2CCC4C(NCCCCCCn5cccc5)CCC43

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.

LOPAC 00476#1151
11957723#9414

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 464.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.131; 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 · 348