Molecule card · MolClass #52097

4257047

4257047: 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: 4257047Mitochondrial Fusion · compound_name
MolClass ID: 52097
InChIKey: MLVBUOJDBOZHRQ-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C4=C(CSc1nc2ccccc2(o1))NC(=O)NC4(c3cc(C)ccc3(C))
Standard InChI: InChI=1S/C22H21N3O4S/c1-12-8-9-13(2)14(10-12)19-18(20(26)28-3)16(23-21(27)25-19)11-30-22-24-15-6-4-5-7-17(15)29-22/h4-10,19H,11H2,1-3H3,(H2,23,25,27)
Stored Murcko scaffold: n1c(oc2ccccc12)SCC3=CC(N[CH]N3)c4ccccc4

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.76 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.487 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.838; 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 · 4257047