Structure of molecule 45369

Molecule card · MolClass #45369

24787765

24787765: 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
24787765Mitochondrial Fusion · compound_name
MolClass ID
45369
InChIKey
APXUQHGXSMWLMY-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c2cc(CC)sc2(NC(=O)CC1C(=O)N=C(N)S1)
Standard InChI
InChI=1S/C14H17N3O4S2/c1-3-7-5-8(13(20)21-4-2)12(22-7)16-10(18)6-9-11(19)17-14(15)23-9/h5,9H,3-4,6H2,1-2H3,(H,16,18)(H2,15,17,19)
Stored Murcko scaffold
N1=CSC([CH]1)C[CH]Nc2sccc2

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
164.39 Ų
CDK 2.12 · 2026-08-19
Molecular weight
355.435 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.545
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 · 24787765