Molecule card · MolClass #39752

14740410

14740410: 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: 14740410Mitochondrial Fusion · compound_name
MolClass ID: 39752
InChIKey: AGROGGSWGHUPMQ-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)c4c(C1)nc(NC(=O)c2ccc3ncsc3(c2))s4)
Standard InChI: InChI=1S/C17H15N3O2S2/c1-17(2)6-11-14(12(21)7-17)24-16(19-11)20-15(22)9-3-4-10-13(5-9)23-8-18-10/h3-5,8H,6-7H2,1-2H3,(H,19,20,22)
Stored Murcko scaffold: n1csc2cc(ccc12)[CH]Nc3nc4c(s3)[CH]CCC4

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.453 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.433; 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 · 14740410