Molecule card · MolClass #48036

24833923

24833923: 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: 24833923Mitochondrial Fusion · compound_name
MolClass ID: 48036
InChIKey: IQWSNHCVEMYTCJ-YCVJPRETSA-N
Canonical SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N2CCN(CC2)C(=O)C(C(C)CC)n3cc(nn3)C(N)CC(C)C)N4CCOCC4
Standard InChI: InChI=1S/C33H55N11O5/c1-6-15-46-19-21-49-22-20-47-16-8-35-31-36-32(38-33(37-31)43-13-17-48-18-14-43)42-11-9-41(10-12-42)30(45)29(26(5)7-2)44-24-28(39-40-44)27(34)23-25(3)4/h1,24-27,29H,7-23,34H2,2-5H3,(H,35,36,37,38)/t26-,27-,29-/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
24833210#48165
24834008#48697

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 15; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 21; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.14 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 685.862 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.385; 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 · 24833923