Structure of molecule 42221

Molecule card · MolClass #42221

24824117

24824117: 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
24824117Mitochondrial Fusion · compound_name
MolClass ID
42221
InChIKey
MNBCGEBWVWJMKL-GAGJGVLVSA-N
Canonical SMILES
CCC(C(=O)NCCCC2CN3C(CN=C3(N2(CCc1cccc(C)c1)))C4CCCCC4)c5ccccc5
Standard InChI
InChI=1S/C33H46N4O/c1-3-30(27-14-6-4-7-15-27)32(38)34-20-11-18-29-24-37-31(28-16-8-5-9-17-28)23-35-33(37)36(29)21-19-26-13-10-12-25(2)22-26/h4,6-7,10,12-15,22,28-31H,3,5,8-9,11,16-21,23-24H2,1-2H3,(H,34,38)/t29-,30?,31+/m0/s1
Stored Murcko scaffold
N1=C2N(CCc3ccccc3)C(CN2C(C1)C4CCCCC4)CCCN[CH]Cc5ccccc5

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
5
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
47.94 Ų
CDK 2.12 · 2026-08-19
Molecular weight
514.746 g/mol
CDK 2.12 · 2026-08-19
XLogP
8.38
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 · 24824117