Structure of molecule 49578

Molecule card · MolClass #49578

24794135

24794135: 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
24794135Mitochondrial Fusion · compound_name
MolClass ID
49578
InChIKey
IHKKRACOXUJHMD-UHFFFAOYSA-N
Canonical SMILES
Cc1ccc(C)c(c1)NC(NNC(Nc2ccc(cc2)C(C)C)=S)=S
Standard InChI
InChI=1S/C19H24N4S2/c1-12(2)15-7-9-16(10-8-15)20-18(24)22-23-19(25)21-17-11-13(3)5-6-14(17)4/h5-12H,1-4H3,(H2,20,22,24)(H2,21,23,25)
Stored Murcko scaffold
c1ccc(cc1)N[CH]NN[CH]Nc2ccccc2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
112.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.554 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.83
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 · 24794135