Molecule card · MolClass #42847

24815134

24815134: 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: 24815134Mitochondrial Fusion · compound_name
MolClass ID: 42847
InChIKey: IOHWEIHCVYNGMB-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)C3=NN(c1ccccc1)C(=O)c2c3(csc2(NC(C)=O))
Standard InChI: InChI=1S/C17H15N3O4S/c1-3-24-17(23)14-12-9-25-15(18-10(2)21)13(12)16(22)20(19-14)11-7-5-4-6-8-11/h4-9H,3H2,1-2H3,(H,18,21)
Stored Murcko scaffold: N1=Cc2cscc2[CH]N1c3ccccc3

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.

1987531#18196
24809318#29581
22412167#32653
14726222#40447
4259887#41509

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 357.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.794; 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 · 24815134