Molecule card · MolClass #48620

7964880

7964880: 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: 7964880Mitochondrial Fusion · compound_name
MolClass ID: 48620
InChIKey: CCIVPPJSMAQGMQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1c3nnc2c4ccccc4(c(C)nn23))S(=O)(=O)N5CCN(CCO)CC5
Standard InChI: InChI=1S/C23H26N6O4S/c1-16-18-5-3-4-6-19(18)22-24-25-23(29(22)26-16)20-15-17(7-8-21(20)33-2)34(31,32)28-11-9-27(10-12-28)13-14-30/h3-8,15,30H,9-14H2,1-2H3
Stored Murcko scaffold: n1nc2c3ccccc3cnn2c1-c4cccc(SN5CCNCC5)c4

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.

24840814#33256
861038#44876

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.54 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 482.557 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.413; 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 · 7964880