Molecule card · MolClass #45655

848572

848572: 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: 848572Mitochondrial Fusion · compound_name
MolClass ID: 45655
InChIKey: KUVWMNIMMITQEP-YVMONPNESA-N
Canonical SMILES: CC(C)n1c2C(=O)NC(=O)N(C)c2(nc1SCC=C(C)Cl)
Standard InChI: InChI=1S/C13H17ClN4O2S/c1-7(2)18-9-10(17(4)12(20)16-11(9)19)15-13(18)21-6-5-8(3)14/h5,7H,6H2,1-4H3,(H,16,19,20)/b8-5-
Stored Murcko scaffold: [N]1[CH]N[CH]c2[nH]cnc12

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.

LOPAC 00013#837
LOPAC 00005#1105
1676#9740
855784#25924
863478#33083
24813083#39597
845809#42497
849575#43514
847404#45751
4261364#52063

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.53 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 328.819 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.25; 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 · 848572