Molecule card · MolClass #47534

17387440

17387440: 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: 17387440Mitochondrial Fusion · compound_name
MolClass ID: 47534
InChIKey: PTHVWBCBDFDUAV-UHFFFAOYSA-N
Canonical SMILES: Cc4nn(Cc1cccc(c1)C(=O)Nc3ccn(Cc2ccccc2(F))n3)c(C)c4[N+](=O)[O-]
Standard InChI: InChI=1S/C23H21FN6O3/c1-15-22(30(32)33)16(2)29(26-15)13-17-6-5-8-18(12-17)23(31)25-21-10-11-28(27-21)14-19-7-3-4-9-20(19)24/h3-12H,13-14H2,1-2H3,(H,25,27,31)
Stored Murcko scaffold: n1cccn1Cc2cccc([CH]Nc3nn(cc3)Cc4ccccc4)c2

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.

17386478#40739
17386936#42213
22412631#46454

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: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 107.88 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.683; 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 · 17387440