Molecule card · MolClass #37463

7972838

7972838: 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: 7972838Mitochondrial Fusion · compound_name
MolClass ID: 37463
InChIKey: RZZYCJIURCZZFA-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)n3cnc2cccc(N)c23
Standard InChI: InChI=1S/C14H13N3O/c1-18-11-5-2-4-10(8-11)17-9-16-13-7-3-6-12(15)14(13)17/h2-9H,15H2,1H3
Stored Murcko scaffold: n1cn(-c2ccccc2)c3ccccc13

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.

2450#11805
1710118#16139
1977949#16690
0457-0021#24883
K894-0158#25013
4245993#27615
17386714#28497
14735631#31122
14733189#31347
4243773#41057
24788856#41762
4258825#42401
24781487#42919
24788853#44242
14724374#44644
[O-][N+](=O)c1ccc2n(cnc2c1)c1ccccc1#152412
COc1ccc(cc1)n1cnc2ccccc12#152429

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.07 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 239.273 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.285; 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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 7972838