Structure of molecule 42633

Molecule card · MolClass #42633

14728853

14728853: 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
14728853Mitochondrial Fusion · compound_name
MolClass ID
42633
InChIKey
DTIKSBLMZMQZOS-NHZFLZHXSA-P
Canonical SMILES
C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(CCCNC(=N)[N+])nn3)N4CCN(CC4)C(=O)Cn5cc(CCCNC(=N)[N+])nn5
Standard InChI
InChI=1S/C40H66N20O5/c1-4-21-63-23-25-65-26-24-64-22-12-47-38-48-39(57-17-13-55(14-18-57)33(61)29-59-27-31(51-53-59)8-6-10-45-36(41)42)50-40(49-38)58-19-15-56(16-20-58)35(62)34(30(3)5-2)60-28-32(52-54-60)9-7-11-46-37(43)44/h1,27-28,30,34H,5-26,29H2,2-3H3,(H4,41,42,45)(H4,43,44,46)(H,47,48,49,50)/p+2/t30-,34-/m0/s1
Stored Murcko scaffold
n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCN([CH]Cn5nncc5)CC4)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
21
CDK 2.12 · 2026-08-19
Hydrogen bond donors
7
CDK 2.12 · 2026-08-19
Rotatable bonds
31
CDK 2.12 · 2026-08-19
Topological polar surface area
313.95 Ų
CDK 2.12 · 2026-08-19
Molecular weight
909.1 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.269
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 14728853