Molecule card · MolClass #36254

17508764

17508764: 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: 17508764Mitochondrial Fusion · compound_name
MolClass ID: 36254
InChIKey: JZGCTYJRPDRONN-UHFFFAOYSA-N
Canonical SMILES: C=CCN(CC=C)C(=O)Cn1cnc(n1)[N+](=O)[O-]
Standard InChI: InChI=1S/C10H13N5O3/c1-3-5-13(6-4-2)9(16)7-14-8-11-10(12-14)15(17)18/h3-4,8H,1-2,5-7H2
Stored Murcko scaffold: n1cn[nH]c1

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.

42509-80-8#3882
1455-77-2#5738
24819941#25610
4251935#25800
856360#25913
24808893#26633
14725269#26664
7964726#26769
26666825#27096
856359#27291
26662215#27382
24781152#27820
24817736#29446
24824277#30641
4245882#30790
24830764#31379
856359#35621
24782453#35646
17505166#35720
24819941#35725

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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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 251.242 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.659; 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 · 17508764