Structure of molecule 40987

Molecule card · MolClass #40987

24810713

24810713: 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
24810713Mitochondrial Fusion · compound_name
MolClass ID
40987
InChIKey
VKWHMYYQFHAEDH-UHFFFAOYSA-N
Canonical SMILES
CC4=Cc1ccccc1C(=O)N4(CC(=O)NCC(=O)N2CCC3(CC2)(OCCO3))
Standard InChI
InChI=1S/C21H25N3O5/c1-15-12-16-4-2-3-5-17(16)20(27)24(15)14-18(25)22-13-19(26)23-8-6-21(7-9-23)28-10-11-29-21/h2-5,12H,6-11,13-14H2,1H3,(H,22,25)
Stored Murcko scaffold
O1CCOC12CCN([CH]CN[CH]CN3C=Cc4ccccc4[CH]3)CC2

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
8
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
88.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
399.441 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.503
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 · 24810713