Molecule card · MolClass #17296

2060226

2060226: 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: 17296
InChIKey: KMJPKUVSXFVQGZ-WQLSNUALSA-N
Canonical SMILES: Oc1cc(O)c2CC(O)C(Oc2(c1))c3cc(O)c(O)c4C(=O)C(O)CC(Cc34)C6Oc7cc(O)cc(O)c7(CC6(OC(=O)c5cc(O)c(O)c(O)c5))
Standard InChI: InChI=1S/C36H28O16/c37-14-5-20(39)18-10-26(45)35(51-27(18)7-14)17-9-25(44)33(48)30-16(17)1-12(2-24(43)32(30)47)34-29(11-19-21(40)6-15(38)8-28(19)50-34)52-36(49)13-3-22(41)31(46)23(42)4-13/h1-9,26,29,34-35,37-42,44-46,48H,10-11H2,(H,43,47)/t26-,29-,34-,35-/m1/s1
Stored Murcko scaffold: O([CH]c1ccccc1)C2Cc3ccccc3OC2C=4C=C[CH]c5cccc(c5C4)C6Oc7ccccc7CC6

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.

O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(=O)c2c(O)c(O)cc(C3Oc4cc(O)cc(O)c4CC3O)c2c1)c1cc(O)c(O)c(O)c1#155624

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 14; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 11; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 284.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 716.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.288; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 2060226