Structure of molecule 48198

Molecule card · MolClass #48198

17387496

17387496: 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
17387496Mitochondrial Fusion · compound_name
MolClass ID
48198
InChIKey
IQHXJXIJMLMZBN-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)c5c(C)nc2c(c1NC(NC(=O)c1s2)c3ccc(cc3)OC)c5(c4ccc(cc4)OC)
Standard InChI
InChI=1S/C27H25N3O5S/c1-5-35-27(32)19-14(2)28-26-21(20(19)15-6-10-17(33-3)11-7-15)22-23(36-26)25(31)30-24(29-22)16-8-12-18(34-4)13-9-16/h6-13,24,29H,5H2,1-4H3,(H,30,31)
Stored Murcko scaffold
n1ccc(-c2ccccc2)c3c1sc4[CH]NC(Nc43)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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
127.02 Ų
CDK 2.12 · 2026-08-19
Molecular weight
503.572 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.645
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 · 17387496