Molecule card · MolClass #48152

17407184

17407184: 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: 17407184Mitochondrial Fusion · compound_name
MolClass ID: 48152
InChIKey: RIWJMCPWHUXMAU-UHFFFAOYSA-N
Canonical SMILES: CCCCn2nc1cc(ccc1c2(OCC))C(=O)N(CC)c3ccc(cc3)OC
Standard InChI: InChI=1S/C23H29N3O3/c1-5-8-15-26-23(29-7-3)20-14-9-17(16-21(20)24-26)22(27)25(6-2)18-10-12-19(28-4)13-11-18/h9-14,16H,5-8,15H2,1-4H3
Stored Murcko scaffold: [N]([CH]c1ccc2c[nH]nc2c1)c3ccccc3

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 56.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.496 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.896; 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 · 17407184