Structure of molecule 40756

Molecule card · MolClass #40756

4265584

4265584: 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
4265584Mitochondrial Fusion · compound_name
MolClass ID
40756
InChIKey
VGQNNZAKPVUEGN-UHFFFAOYSA-N
Canonical SMILES
CN(C)C1(CCCCC1)c3nnnn3(CCOC(=O)Nc2ccc(cc2)Cl)
Standard InChI
InChI=1S/C18H25ClN6O2/c1-24(2)18(10-4-3-5-11-18)16-21-22-23-25(16)12-13-27-17(26)20-15-8-6-14(19)7-9-15/h6-9H,3-5,10-13H2,1-2H3,(H,20,26)
Stored Murcko scaffold
n1nc(n(n1)CCO[CH]Nc2ccccc2)C3CCCCC3

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
85.17 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.884 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.411
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 · 4265584