Structure of molecule 1445

Molecule card · MolClass #1445

Urosiol

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

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
UrosiolFlucanozole Synergizer · compound_name
103578669Liver Toxcicity · compound_name
MolClass ID
1445
InChIKey
RUDATBOHQWOJDD-UZVSRGJWSA-N
Canonical SMILES
CC(CCC(=O)O)C2CCC3C4C(O)CC1CC(O)CCC1(C)C4(CCC23(C))
Standard InChI
InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1
Stored Murcko scaffold
C1CCC2C(C1)CCC3C4CCCC4CCC23

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.

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
77.76 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.573 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.178
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.

  • Flucanozole Synergizer

    Dataset #3 · Urosiol

  • Ames Categorization

    Dataset #6 · 128-13-2

  • Liver Toxcicity

    Dataset #17 · 103578669