Molecule card · MolClass #38880

22415092

22415092: 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: 22415092Mitochondrial Fusion · compound_name
MolClass ID: 38880
InChIKey: ROGWPNLGGPTCBZ-UHFFFAOYSA-N
Canonical SMILES: Cc6noc(NS(=O)(=O)c1ccc(cc1)NC(=O)C24(CC3CC(C2)CC(C3)(C4)n5cnc(n5)Br))c6(C)
Standard InChI: InChI=1S/C24H27BrN6O4S/c1-14-15(2)29-35-20(14)30-36(33,34)19-5-3-18(4-6-19)27-21(32)23-8-16-7-17(9-23)11-24(10-16,12-23)31-13-26-22(25)28-31/h3-6,13,16-17,30H,7-12H2,1-2H3,(H,27,32)
Stored Murcko scaffold: n1oc(cc1)NSc2ccc(cc2)N[CH]C34CC5CC(C3)CC(n6ncnc6)(C5)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.39 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 575.48 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.899; 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 · 22415092