Molecule card · MolClass #8890

21794-01-4

21794-01-4: 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: 8890
InChIKey: ZJTBTDVZNGBSNG-RAJJBAQQSA-N
Canonical SMILES: CCCCCCC(O)C2C(O)C=4C(=O)OC(=O)C=4(CC(CC=1C(=O)OC(=O)C=12)C(O)C3CC=CC(=O)O3)
Standard InChI: InChI=1S/C26H30O11/c1-2-3-4-5-7-15(27)20-18-13(23(31)36-25(18)33)10-12(21(29)16-8-6-9-17(28)35-16)11-14-19(22(20)30)26(34)37-24(14)32/h6,9,12,15-16,20-22,27,29-30H,2-5,7-8,10-11H2,1H3/t12?,15-,16?,20?,21+,22+/m0/s1
Stored Murcko scaffold: o1cc2c(c1)CC(Cc3cocc3CC2)CC4O[CH]C=CC4

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: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 173.73 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.511 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.107; 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 · 21794-01-4