Structure of molecule 25104

Molecule card · MolClass #25104

104234203

104234203: 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
104234203Liver Toxcicity · compound_name
MolClass ID
25104
InChIKey
MKJIEFSOBYUXJB-UHFFFAOYSA-N
Canonical SMILES
COc1cc2CCN3CC(CC(C)C)C(=O)CC3(c2(cc1(OC)))
Standard InChI
InChI=1S/C19H27NO3/c1-12(2)7-14-11-20-6-5-13-8-18(22-3)19(23-4)9-15(13)16(20)10-17(14)21/h8-9,12,14,16H,5-7,10-11H2,1-4H3
Stored Murcko scaffold
c1ccc2c(c1)CCN3CC[CH]CC23

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.648
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.

  • Liver Toxcicity

    Dataset #17 · 104234203