Molecule card · MolClass #44436

24803706

24803706: 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: 24803706Mitochondrial Fusion · compound_name
MolClass ID: 44436
InChIKey: NNFIWDIVJBUAPK-UHFFFAOYSA-N
Canonical SMILES: Cc1cccc(c1)N5C(=O)c3c2CCCc2sc3n4c5(nnc4S)
Standard InChI: InChI=1S/C17H14N4OS2/c1-9-4-2-5-10(8-9)20-14(22)13-11-6-3-7-12(11)24-15(13)21-16(20)18-19-17(21)23/h2,4-5,8H,3,6-7H2,1H3,(H,19,23)
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCC4

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.

846917#44321
857734#46598
857860#46699
858064#46700

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 118.06 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.008; 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 · 24803706