Molecule card · MolClass #40272

24779574

24779574: 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: 24779574Mitochondrial Fusion · compound_name
MolClass ID: 40272
InChIKey: NVLWASVALYVDJW-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2ccc3nnc(n3(n2))SCC(N)=O
Standard InChI: InChI=1S/C14H13N5OS/c1-9-2-4-10(5-3-9)11-6-7-13-16-17-14(19(13)18-11)21-8-12(15)20/h2-7H,8H2,1H3,(H2,15,20)
Stored Murcko scaffold: n1nc2ccc(nn2c1)-c3ccccc3

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.

49666432#27182
7977850#28220
49678018#32044
24815767#33680

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.552; 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 · 24779574