Molecule card · MolClass #48165

24833210

24833210: 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: 24833210Mitochondrial Fusion · compound_name
MolClass ID: 48165
InChIKey: DTRKTZPWSRVNBC-GNKBHMEESA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)CO)N4CCOCC4
Standard InChI: InChI=1S/C30H49N11O6/c1-4-13-44-17-19-47-20-18-45-14-6-32-28-33-29(35-30(34-28)40-11-15-46-16-12-40)39-9-7-38(8-10-39)27(43)26(23(3)5-2)41-21-25(36-37-41)24(31)22-42/h1,21,23-24,26,42H,5-20,22,31H2,2-3H3,(H,32,33,34,35)/t23-,24-,26-/m0/s1
Stored Murcko scaffold: n1nn(cc1)C[CH]N2CCN(c3ncnc(n3)N4CCOCC4)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.

14728768#41425
14728744#41603
14728639#43260
24834004#46996
24833972#46997
24833923#48036
24834008#48697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 16; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 20; CDK 2.12 · 2026-08-19
Topological polar surface area: 191.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 659.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: -0.182; 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 · 24833210