Molecule card · MolClass #16434

2060346

2060346: 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: 16434
InChIKey: SAOOBRUHTPONGX-UANCAJPASA-N
Canonical SMILES: CC(=O)Oc5cc4c(CC=C1C4(C)(CCC2(C)(C3CC(C)(CCC3(C)(CCC12(C)))C(=O)O)))c(C)c5(OC(C)=O)
Standard InChI: InChI=1S/C33H44O6/c1-19-22-9-10-25-31(6,23(22)17-24(38-20(2)34)27(19)39-21(3)35)14-16-33(8)26-18-30(5,28(36)37)12-11-29(26,4)13-15-32(25,33)7/h10,17,26H,9,11-16,18H2,1-8H3,(H,36,37)/t26?,29-,30-,31+,32-,33+/m1/s1
Stored Murcko scaffold: c1ccc2c(c1)CC=C3C2CCC4C3CCC5CCCCC54

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 89.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 536.7 g/mol; CDK 2.12 · 2026-08-19
XLogP: 9.029; 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 · 2060346