Structure of molecule 11799

Molecule card · MolClass #11799

154

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

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
855848Mitochondrial Fusion · compound_name
MolClass ID
11799
InChIKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
Canonical SMILES
CC4(CO)(C(O)CCC3(C)(C4(CCC2CC1CC23(CCC1(O)(CO)))))
Standard InChI
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
Stored Murcko scaffold
C1CCC2C(C1)CCC3CC4CCCC32C4

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
4
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
80.92 Ų
CDK 2.12 · 2026-08-19
Molecular weight
338.482 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.315
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.

  • BetaCell Transdifferentiation

    Dataset #11 · 154

  • Mitochondrial Fusion

    Dataset #19 · 855848