Molecule card · MolClass #24089

HMDB03101

HMDB03101: 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

Imported compound names: HMDB03101Metabolite Likeness · compound_name
MolClass ID: 24089
InChIKey: SZCBXWMUOPQSOX-LOIAFDEVSA-N
Canonical SMILES: CC(=CC=CC=C(C)C=CC=C(C)C=CC12(OC2(C)(CC(O)CC1(C)(C))))C=CC=C(C)C=CC34(OC4(C)(CC(O)CC3(C)(C)))
Standard InChI: InChI=1S/C40H56O4/c1-29(17-13-19-31(3)21-23-39-35(5,6)25-33(41)27-37(39,9)43-39)15-11-12-16-30(2)18-14-20-32(4)22-24-40-36(7,8)26-34(42)28-38(40,10)44-40/h11-24,33-34,41-42H,25-28H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,29-15+,30-16+,31-19+,32-20+/t33?,34?,37-,38-,39-,40+/m1/s1
Stored Murcko scaffold: O1C2CCCCC12C=CC=CC=CC=CC=CC=CC=CC=CC=CC34OC4CCCC3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 65.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 600.872 g/mol; CDK 2.12 · 2026-08-19
XLogP: 8.964; 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 · HMDB03101