Molecule card · MolClass #47148

4243120

4243120: 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: 4243120Mitochondrial Fusion · compound_name
MolClass ID: 47148
InChIKey: YVXIGEXCAZRXJC-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(c3c(O)n2nc(C)nc2s3)N4CCOCC4
Standard InChI: InChI=1S/C17H20N4O2S/c1-11-3-5-13(6-4-11)14(20-7-9-23-10-8-20)15-16(22)21-17(24-15)18-12(2)19-21/h3-6,14,22H,7-10H2,1-2H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCOCC4

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.

4242419#29660
4241646#38777
4246358#39085
4245925#40041
7969534#43209
4242364#43632
4244222#45543
4248018#47011

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: 91.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.087; 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 · 4243120