Molecule card · MolClass #43054

4247643

4247643: 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: 4247643Mitochondrial Fusion · compound_name
MolClass ID: 43054
InChIKey: VTZVLNSPVWFCSL-UHFFFAOYSA-N
Canonical SMILES: COc1ccccc1N4C=3N=C(N(Cc2ccco2)C(=O)C=3SC4=S)SC
Standard InChI: InChI=1S/C18H15N3O3S3/c1-23-13-8-4-3-7-12(13)21-15-14(27-18(21)25)16(22)20(17(19-15)26-2)10-11-6-5-9-24-11/h3-9H,10H2,1-2H3
Stored Murcko scaffold: N1=CN([CH]C=2S[CH]N(c3ccccc3)C12)Cc4occc4

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.

1976711#17293
14737026#44101
14737025#46366

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.97 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.529 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.647; 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 · 4247643