Molecule card · MolClass #12262

3650136

3650136: 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: 12262
InChIKey: HTWNENOWQLMGOL-YGNDGZSNSA-N
Canonical SMILES: CCCC(C)CC(C)CC(C)C(=O)C=C(O)C(C)CC(C)CC=CC(C)C(O)C(C)C(O)CC1CCC(C)(O1)C2CCC(C)(O2)C(C)O
Standard InChI: InChI=1S/C41H74O7/c1-12-14-26(2)21-28(4)23-31(7)36(44)25-35(43)30(6)22-27(3)15-13-16-29(5)39(46)32(8)37(45)24-34-17-19-41(11,47-34)38-18-20-40(10,48-38)33(9)42/h13,16,25-34,37-39,42-43,45-46H,12,14-15,17-24H2,1-11H3/b16-13+,35-25-/t26-,27-,28+,29-,30-,31+,32+,33-,34+,37+,38-,39-,40+,41+/m1/s1
Stored Murcko scaffold: O1CCCC1C2OCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 679.024 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.572; 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 · 3650136