Structure of molecule 48161

Molecule card · MolClass #48161

24831429

24831429: 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
24831429Mitochondrial Fusion · compound_name
MolClass ID
48161
InChIKey
MLDZTPBCNYHWCR-UHFFFAOYSA-N
Canonical SMILES
COCCN(C(=O)CSc2nnc(C)n2(Cc1ccccc1))C=4C(=O)NC(=O)N(Cc3ccccc3)C=4(N)
Standard InChI
InChI=1S/C26H29N7O4S/c1-18-29-30-26(32(18)15-19-9-5-3-6-10-19)38-17-21(34)31(13-14-37-2)22-23(27)33(25(36)28-24(22)35)16-20-11-7-4-8-12-20/h3-12H,13-17,27H2,1-2H3,(H,28,35,36)
Stored Murcko scaffold
n1nc(SC[CH][N]C=2[CH]N[CH]N(C2)Cc3ccccc3)n(c1)Cc4ccccc4

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
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
12
CDK 2.12 · 2026-08-19
Topological polar surface area
160.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
535.62 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.431
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 · 24831429