Molecule card · MolClass #6982

35483-50-2

35483-50-2: 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: 6982
InChIKey: KPSSJZWNGXQOMD-UHFFFAOYSA-N
Canonical SMILES: COC(=O)CC2Cc3cc1cc(OC)c(c(O)c1c(O)c3(C(=O)O2))c6c(O)c5c(cc4CC(CC(=O)OC)OC(=O)c4c5(O))cc6(OC)
Standard InChI: InChI=1S/C34H30O14/c1-43-19-9-15-5-13-7-17(11-21(35)45-3)47-33(41)25(13)29(37)23(15)31(39)27(19)28-20(44-2)10-16-6-14-8-18(12-22(36)46-4)48-34(42)26(14)30(38)24(16)32(28)40/h5-6,9-10,17-18,37-40H,7-8,11-12H2,1-4H3
Stored Murcko scaffold: O1[CH]c2cc3cc(ccc3cc2CC1)-c4ccc5cc6c([CH]OCC6)cc5c4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.58 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 662.595 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.06; 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.

Toxicity Benchmark
Dataset #5 · 35483-50-2