Molecule card · MolClass #45219

845983

845983: 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: 845983Mitochondrial Fusion · compound_name
MolClass ID: 45219
InChIKey: JVMZMNYGHPNKFU-UHFFFAOYSA-N
Canonical SMILES: CCCOC(=O)CCCCC1C(NC(=O)OC)C(CS1)NC(=O)OC
Standard InChI: InChI=1S/C16H28N2O6S/c1-4-9-24-13(19)8-6-5-7-12-14(18-16(21)23-3)11(10-25-12)17-15(20)22-2/h11-12,14H,4-10H2,1-3H3,(H,17,20)(H,18,21)
Stored Murcko scaffold: S1CCCC1

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.

126-33-0#3298
1914527#12599
ZINC00900765#23845
24779864#27777
851107#29734
14743399#30451
26662610#30574
14725612#31818
4261818#38445
17412587#43723
24808270#44116
843570#45393
14728012#45455
17512956#46448
17513000#46487
[Na+].[O-]C(=O)CSC1CCS(=O)(=O)C1#154350

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 128.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.47 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.977; 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 · 845983