Structure of molecule 40415

Molecule card · MolClass #40415

14733959

14733959: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
14733959Mitochondrial Fusion · compound_name
MolClass ID
40415
InChIKey
LZZDOJDUUQQOKA-UHFFFAOYSA-N
Canonical SMILES
CCCCC=1OC=2CC(CC(=O)C=2(C(=O)C=1(C)))c3ccccc3
Standard InChI
InChI=1S/C20H22O3/c1-3-4-10-17-13(2)20(22)19-16(21)11-15(12-18(19)23-17)14-8-6-5-7-9-14/h5-9,15H,3-4,10-12H2,1-2H3
Stored Murcko scaffold
O1C=C[CH]C=2[CH]CC(c3ccccc3)CC12

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
3
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
43.37 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.35
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.

  • Mitochondrial Fusion

    Dataset #19 · 14733959