Structure of molecule 36553

Molecule card · MolClass #36553

24708152

24708152: 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
24708152Mitochondrial Fusion · compound_name
MolClass ID
36553
InChIKey
FPAAPRBVIIYVDQ-FNHZYXHNSA-N
Canonical SMILES
CCC(C)C(C(=O)N1CCNCC1)n2cc(nn2)C(N)Cc3ccc(O)cc3
Standard InChI
InChI=1S/C20H30N6O2/c1-3-14(2)19(20(28)25-10-8-22-9-11-25)26-13-18(23-24-26)17(21)12-15-4-6-16(27)7-5-15/h4-7,13-14,17,19,22,27H,3,8-12,21H2,1-2H3/t14-,17-,19-/m0/s1
Stored Murcko scaffold
n1nn(cc1CCc2ccccc2)C[CH]N3CCNCC3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
109.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
386.492 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.128
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 · 24708152