Molecule card · MolClass #16452

3046211

3046211: 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: 16452
InChIKey: RRZXIRBKKLTSOM-ONDMGMIHSA-N
Canonical SMILES: CCC(C)C1OC7(C=CC1(C))(CC4CC(CC=C(C)C(OC3CC(OC)C(OC2CC(OC)C(O)C(C)O2)C(C)O3)C(C)C=CC=C5COC6C(O)C(C)=CC(C(=O)O4)C56(O))O7)
Standard InChI: InChI=1S/C48H72O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,17-19,25-26,28,30-31,33-45,49-50,52H,11,16,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39?,40+,41-,42-,43+,44?,45+,47+,48+/m0/s1
Stored Murcko scaffold: O1[CH]C2C=CCC3OCC(=CC=CCC(OC4OCC(OC5OCCCC5)CC4)C=CCC6OC7(OCCC=C7)CC1C6)C32

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: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 170.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 873.079 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.278; 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 · 3046211