Structure of molecule 24325

Molecule card · MolClass #24325

HMDB00541

HMDB00541: 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
HMDB00541Metabolite Likeness · compound_name
MolClass ID
24325
InChIKey
UZRRNRRCPZZPNY-ZECRIGHZSA-N
Canonical SMILES
COC(=O)CCC(C)C2CCC3C4C(=O)CC1CC(=O)CCC1(C)C4(CCC23(C))
Standard InChI
InChI=1S/C25H38O4/c1-15(5-8-22(28)29-4)18-6-7-19-23-20(10-12-25(18,19)3)24(2)11-9-17(26)13-16(24)14-21(23)27/h15-16,18-20,23H,5-14H2,1-4H3/t15-,16?,18-,19+,20+,23+,24+,25-/m1/s1
Stored Murcko scaffold
[CH]1CCC2C(C1)C[CH]C3C4CCCC4CCC32

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
60.44 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.568 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.677
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.

  • Metabolite Likeness

    Dataset #15 · HMDB00541