Molecule card · MolClass #17168

2060087

2060087: 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: 17168
InChIKey: MMUSWMCGLGFCKL-UQDBACPCSA-N
Canonical SMILES: CC=C(C)C(=O)OC5C4C=C3C(CCC2(C)(C3(CC(=O)OC2(c1ccoc1))))C(C)(C4(=O))C(C(O)C(=O)OC)C5(C)(C)
Standard InChI: InChI=1S/C32H40O9/c1-8-16(2)28(36)41-27-19-13-18-20(32(6,25(19)35)24(30(27,3)4)23(34)29(37)38-7)9-11-31(5)21(18)14-22(33)40-26(31)17-10-12-39-15-17/h8,10,12-13,15,19-21,23-24,26-27,34H,9,11,14H2,1-7H3/b16-8+/t19-,20?,21?,23?,24+,26+,27?,31-,32-/m1/s1
Stored Murcko scaffold: o1ccc(c1)C2O[CH]CC3C4=CC5[CH]C(CCC5)C4CCC23

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.34 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 568.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.981; 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 · 2060087