Molecule card · MolClass #8999

29767-20-2

29767-20-2: 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: 8999
InChIKey: NRUKOCRGYNPUPR-DLOPKMPFSA-N
Canonical SMILES: COc1cc(cc(OC)c1(O))C7c2cc8OCOc8(cc2C(OC3OC4COC(OC4(C(O)C3(O)))c5cccs5)C6COC(=O)C67)
Standard InChI: InChI=1S/C32H32O13S/c1-37-19-6-13(7-20(38-2)25(19)33)23-14-8-17-18(42-12-41-17)9-15(14)28(16-10-39-30(36)24(16)23)44-32-27(35)26(34)29-21(43-32)11-40-31(45-29)22-4-3-5-46-22/h3-9,16,21,23-24,26-29,31-35H,10-12H2,1-2H3/t16-,21+,23+,24+,26+,27-,28+,29+,31?,32-/m0/s1
Stored Murcko scaffold: O1[CH]C2C(c3ccccc3)c4cc5OCOc5cc4C(OC6OC7COC(OC7CC6)c8sccc8)C2C1

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.

NOCAS_M6#3498
Teniposide#9250

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 189.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 656.656 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.19; 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.

Ames Categorization
Dataset #6 · 29767-20-2