Molecule card · MolClass #15527

1136

1136: 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: 15527
InChIKey: VWQWXZAWFPZJDA-PILPDLGISA-N
Canonical SMILES: CC24(CCC(=O)C=C4(CCC1C3CCC(O)(C(=O)COC(=O)CCC(=O)O)C3(C)(CC(O)C12)))
Standard InChI: InChI=1S/C25H34O8/c1-23-9-7-15(26)11-14(23)3-4-16-17-8-10-25(32,24(17,2)12-18(27)22(16)23)19(28)13-33-21(31)6-5-20(29)30/h11,16-18,22,27,32H,3-10,12-13H2,1-2H3,(H,29,30)/t16?,17?,18-,22?,23-,24-,25-/m0/s1
Stored Murcko scaffold: C=1[CH]CCC2C1CCC3C2CCC4CCCC43

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 462.534 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.234; 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.

Auto-fluorescence Prediction
Dataset #13 · 1136