Molecule card · MolClass #44795

17406905

17406905: 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: 17406905Mitochondrial Fusion · compound_name
MolClass ID: 44795
InChIKey: SRVDHFMQZSLUEH-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1C5C(C#N)=C6N=C(N)c3c2CCCCCc2sc3N6(C=4CCCC(=O)C=45)
Standard InChI: InChI=1S/C27H26N4OS/c1-15-8-5-6-9-16(15)22-18(14-28)26-30-25(29)23-17-10-3-2-4-13-21(17)33-27(23)31(26)19-11-7-12-20(32)24(19)22/h5-6,8-9,22H,2-4,7,10-13H2,1H3,(H2,29,30)
Stored Murcko scaffold: N1=Cc2c(sc3c2CCCCC3)N4C1=CC(c5ccccc5)C=6[CH]CCCC64

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.

17406912#32481
17387323#46337

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 110.72 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 454.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.008; 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 · 17406905