Molecule card · MolClass #40383

14734107

14734107: 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: 14734107Mitochondrial Fusion · compound_name
MolClass ID: 40383
InChIKey: FRBMJRJEBNPTAA-UHFFFAOYSA-N
Canonical SMILES: CCCC(O)(CCC)C(=O)NN(C(=O)Nc1csc2CCCCc12)c3ccccc3
Standard InChI: InChI=1S/C23H31N3O3S/c1-3-14-23(29,15-4-2)21(27)25-26(17-10-6-5-7-11-17)22(28)24-19-16-30-20-13-9-8-12-18(19)20/h5-7,10-11,16,29H,3-4,8-9,12-15H2,1-2H3,(H,24,28)(H,25,27)
Stored Murcko scaffold: [N]([CH]Nc1csc2c1CCCC2)c3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 11; CDK 2.12 · 2026-08-19
Topological polar surface area: 109.91 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 429.577 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.074; 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 · 14734107