Molecule card · MolClass #24317

HMDB03218

HMDB03218: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: HMDB03218Metabolite Likeness · compound_name
MolClass ID: 24317
InChIKey: SASUFNRGCZMRFD-KDCZJJPPSA-N
Canonical SMILES: CC=1CC(OC(=O)C=1(C))C(C)(O)C3CCC2C4CC6OC56(C(O)C=CC(=O)C5(C)(C4(CCC23(C))))
Standard InChI: InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22?,23+,25-,26-,27+,28?/m0/s1
Stored Murcko scaffold: O1[CH]C=CCC1CC2CCC3C2CCC4C5[CH]C=CCC65OC6CC43

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.36 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 470.599 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.263; 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.

Metabolite Likeness
Dataset #15 · HMDB03218