Molecule card · MolClass #47176

7971622

7971622: 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: 7971622Mitochondrial Fusion · compound_name
MolClass ID: 47176
InChIKey: MYZYVHYBPIOXCQ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)C(c3c(O)n2ncnc2s3)N4CCC(C)CC4
Standard InChI: InChI=1S/C18H22N4OS/c1-12-3-5-14(6-4-12)15(21-9-7-13(2)8-10-21)16-17(23)22-18(24-16)19-11-20-22/h3-6,11,13,15,23H,7-10H2,1-2H3
Stored Murcko scaffold: n1cnn2cc(sc12)C(c3ccccc3)N4CCCCC4

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.

2069216#14952
4244977#39701
4244874#42968
7970854#45176
7971737#45375
7971469#48713

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; 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: 81.9 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 342.46 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.309; 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 · 7971622