Structure of molecule 51812

Molecule card · MolClass #51812

14727461

14727461: 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
14727461Mitochondrial Fusion · compound_name
MolClass ID
51812
InChIKey
CCDUURLODCSMBE-UHFFFAOYSA-N
Canonical SMILES
CN2c1ccccc1C4(C2(=O))(C(C#N)=C(N)C(C#N)(C#N)C3=CCC(CC34)C(C)(C)C)
Standard InChI
InChI=1S/C25H25N5O/c1-23(2,3)15-9-10-16-18(11-15)25(19(12-26)21(29)24(16,13-27)14-28)17-7-5-6-8-20(17)30(4)22(25)31/h5-8,10,15,18H,9,11,29H2,1-4H3
Stored Murcko scaffold
[N]1[CH]C2(C=CCC3=CCCCC32)c4ccccc14

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
1
CDK 2.12 · 2026-08-19
Topological polar surface area
117.7 Ų
CDK 2.12 · 2026-08-19
Molecular weight
411.5 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.475
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 · 14727461