Molecule card · MolClass #39448

24824928

24824928: 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: 24824928Mitochondrial Fusion · compound_name
MolClass ID: 39448
InChIKey: HFGHWXXQKWQBJJ-UHFFFAOYSA-N
Canonical SMILES: CN(C)c2nc(C=C(C#N)C#N)c(n2(c1ccc(F)cc1))Cl
Standard InChI: InChI=1S/C15H11ClFN5/c1-21(2)15-20-13(7-10(8-18)9-19)14(16)22(15)12-5-3-11(17)4-6-12/h3-7H,1-2H3
Stored Murcko scaffold: n1ccn(c1)-c2ccccc2

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 01268#1116
1912214#14910
R305-0012#24589
26728813#26163
24821669#26471
24815967#27033
17409810#27535
22411041#27929
17432508#28185
851748#28263
3712707#28470
17402506#29261
24817850#32181
24832123#33233
22414254#34803
24804288#36653
24837628#40539
857720#42229
24837989#43340
3714592#44380

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Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 315.733 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.286; 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 · 24824928