Molecule card · MolClass #36987

3716751

3716751: 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: 3716751Mitochondrial Fusion · compound_name
MolClass ID: 36987
InChIKey: SMZMLCNTHXBCBB-UHFFFAOYSA-N
Canonical SMILES: Cc3ccc(C1NC(=O)c2ccccc2(N1))s3
Standard InChI: InChI=1S/C13H12N2OS/c1-8-6-7-11(17-8)12-14-10-5-3-2-4-9(10)13(16)15-12/h2-7,12,14H,1H3,(H,15,16)
Stored Murcko scaffold: s1cccc1C2N[CH]c3ccccc3N2

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.

33389-33-2#8420
856755#36540
[O-][N+](=O)c1sc(cc1)C1NC(=O)c2ccccc2N1C#154184
CN1C(NC(=O)c2ccccc12)c1scc(Br)c1#154247

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 244.314 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.726; 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 · 3716751