Structure of molecule 44803

Molecule card · MolClass #44803

24817729

24817729: 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
24817729Mitochondrial Fusion · compound_name
MolClass ID
44803
InChIKey
LVNPWFFYPFCHND-UHFFFAOYSA-N
Canonical SMILES
CC3(C)(CC(=O)C=4C=C(NC=C(C(=O)c1ccccc1)C(=O)c2ccccc2)C(=O)OC=4(C3))
Standard InChI
InChI=1S/C27H23NO5/c1-27(2)14-22(29)19-13-21(26(32)33-23(19)15-27)28-16-20(24(30)17-9-5-3-6-10-17)25(31)18-11-7-4-8-12-18/h3-13,16,28H,14-15H2,1-2H3
Stored Murcko scaffold
O1[CH]C(=CC=2[CH]CCCC12)NC=C([CH]c3ccccc3)[CH]c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
89.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
441.476 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.445
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 · 24817729