Molecule card · MolClass #40877

858303

858303: 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: 858303Mitochondrial Fusion · compound_name
MolClass ID: 40877
InChIKey: ZCADHEMQUCMJDQ-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(OC)c(c1)C2NC(=O)C4=C(N2)N(c3ccccc3)C(=S)S4
Standard InChI: InChI=1S/C19H17N3O3S2/c1-24-12-8-9-14(25-2)13(10-12)16-20-17-15(18(23)21-16)27-19(26)22(17)11-6-4-3-5-7-11/h3-10,16,20H,1-2H3,(H,21,23)
Stored Murcko scaffold: S1[CH]N(c2ccccc2)C=3NC(N[CH]C13)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.

1529447#16467
14725311#40670

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 399.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.697; 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 · 858303