Molecule card · MolClass #4047

9000-30-0

9000-30-0: 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: 4047
InChIKey: LDTJNHXVRSTFFT-UHFFFAOYSA-N
Canonical SMILES: CCC3OC(CO)C(COCC2OC(COC1OC(CO)C(O)C(O)C1(O))C(OC)C(O)C2(O))C(O)C3(O)
Standard InChI: InChI=1S/C23H42O15/c1-3-10-16(27)15(26)9(11(4-24)36-10)6-34-7-13-18(29)20(31)22(33-2)14(37-13)8-35-23-21(32)19(30)17(28)12(5-25)38-23/h9-32H,3-8H2,1-2H3
Stored Murcko scaffold: O1CCCC(C1)COCC2OC(COC3OCCCC3)CCC2

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: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 9; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 237.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 558.572 g/mol; CDK 2.12 · 2026-08-19
XLogP: -4.128; 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 · 9000-30-0