Structure of molecule 39590

Molecule card · MolClass #39590

3713510

3713510: 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
3713510Mitochondrial Fusion · compound_name
MolClass ID
39590
InChIKey
OIMWRIQXFHJZNT-UHFFFAOYSA-N
Canonical SMILES
CC5=C(NC(=O)COC(=O)c3cc2c1ccccc1n(C)c2s3)C(=O)N(c4ccccc4)N5(C)
Standard InChI
InChI=1S/C25H22N4O4S/c1-15-22(23(31)29(28(15)3)16-9-5-4-6-10-16)26-21(30)14-33-25(32)20-13-18-17-11-7-8-12-19(17)27(2)24(18)34-20/h4-13H,14H2,1-3H3,(H,26,30)
Stored Murcko scaffold
O([CH]c1sc2[nH]c3ccccc3c2c1)C[CH]NC4=CNN([CH]4)c5ccccc5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
112.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
474.534 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.534
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 · 3713510