Structure of molecule 46602

Molecule card · MolClass #46602

24785320

24785320: 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
24785320Mitochondrial Fusion · compound_name
MolClass ID
46602
InChIKey
OGBZPQHEOCNEAV-UHFFFAOYSA-N
Canonical SMILES
CCCCNC(=O)C2c3cc(OC)c(cc3(C(=O)N(C)C2(c1cccs1)))OC
Standard InChI
InChI=1S/C21H26N2O4S/c1-5-6-9-22-20(24)18-13-11-15(26-3)16(27-4)12-14(13)21(25)23(2)19(18)17-8-7-10-28-17/h7-8,10-12,18-19H,5-6,9H2,1-4H3,(H,22,24)
Stored Murcko scaffold
[N]1[CH]c2ccccc2CC1c3sccc3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
96.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
402.509 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.154
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 · 24785320