Molecule card · MolClass #45989

24807859

24807859: 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: 24807859Mitochondrial Fusion · compound_name
MolClass ID: 45989
InChIKey: QYBXXSSKHWCCNS-UHFFFAOYSA-N
Canonical SMILES: CCCCCCCNc1nc(NCCO)nc(n1)Cl
Standard InChI: InChI=1S/C12H22ClN5O/c1-2-3-4-5-6-7-14-11-16-10(13)17-12(18-11)15-8-9-19/h19H,2-9H2,1H3,(H2,14,15,16,17,18)
Stored Murcko scaffold: n1cncnc1

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 00689#54
SIMAZINE#2285
1007-28-9#2404
542-02-9#2414
108-78-1#2419
139-40-2#2568
87-90-1#2776
1912-24-9#2974
2163-68-0#3469
6190-65-4#4301
3397-62-4#4984
2782-57-2#5957
839-90-7#5977
1025-15-6#6158
7673-09-8#8191
644401#11134
1913344#11469
1052973#11594
1986026#16012
1986482#17440

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 82.96 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 287.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.706; 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 · 24807859