Molecule card · MolClass #51212

17401168

17401168: 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: 17401168Mitochondrial Fusion · compound_name
MolClass ID: 51212
InChIKey: INMWYBZPUUJGLL-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c4cc(C(F)F)n5ncc(C(=O)Nc3c(C)nn(Cc2ccccc2Cl)c3(C))c5(n4)
Standard InChI: InChI=1S/C27H23ClF2N6O/c1-15-8-10-18(11-9-15)22-12-23(25(29)30)36-26(32-22)20(13-31-36)27(37)33-24-16(2)34-35(17(24)3)14-19-6-4-5-7-21(19)28/h4-13,25H,14H2,1-3H3,(H,33,37)
Stored Murcko scaffold: n1cc([CH]Nc2cnn(c2)Cc3ccccc3)c4nc(ccn14)-c5ccccc5

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 520.962 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.235; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17401168