Molecule card · MolClass #16286

905

905: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 103208531Liver Toxcicity · compound_name
MolClass ID: 16286
InChIKey: YJQPYGGHQPGBLI-KGSXXDOSSA-N
Canonical SMILES: COC4C(OC(N)=O)C(O)C(Oc2ccc3C(O)C(NC(=O)c1ccc(O)c(CC=C(C)C)c1)C(=O)Oc3(c2(C)))OC4(C)(C)
Standard InChI: InChI=1S/C31H36N2O11/c1-14(2)7-8-16-13-17(9-11-19(16)34)27(37)33-21-22(35)18-10-12-20(15(3)24(18)42-28(21)38)41-29-23(36)25(43-30(32)39)26(40-6)31(4,5)44-29/h7,9-13,23,25-26,29,34-36H,8H2,1-6H3,(H2,32,39)(H,33,37)/t23-,25+,26-,29-/m1/s1
Stored Murcko scaffold: O1[CH]C(=Cc2ccc(OC3OCCCC3)cc12)N[CH]c4ccccc4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 186.87 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 612.626 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.591; 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 · 905
Liver Toxcicity
Dataset #17 · 103208531