Molecule card · MolClass #9046

668-17-7

668-17-7: 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: 9046
InChIKey: ZJBMQVPEJHVSQA-ICQCLVOWSA-N
Canonical SMILES: CCC3(O)(CC(OC1CC(C(O)C(C)O1)N(C)C)c2c(O)c4C(=O)c5c(O)ccc(O)c5(C(=O)c4(cc2C3(C(=O)OC))))
Standard InChI: InChI=1S/C30H35NO11/c1-6-30(39)11-18(42-19-10-15(31(3)4)25(34)12(2)41-19)20-13(24(30)29(38)40-5)9-14-21(27(20)36)28(37)23-17(33)8-7-16(32)22(23)26(14)35/h7-9,12,15,18-19,24-25,32-34,36,39H,6,10-11H2,1-5H3/t12-,15-,18-,19-,24-,25-,30+/m0/s1
Stored Murcko scaffold: O1CCCCC1OC2c3cc4cc5ccccc5cc4cc3CCC2

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 183.29 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 585.6 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.73; CDK 2.12 · 2026-08-19

Saved model predictions

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Ames Categorization
Dataset #6 · 668-17-7