Molecule card · MolClass #39718

24804384

24804384: 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: 24804384Mitochondrial Fusion · compound_name
MolClass ID: 39718
InChIKey: DJQPANGAHQCECF-UHFFFAOYSA-N
Canonical SMILES: CC1(C)(CC(=O)C2=C(C1)OC(N)=C(C2c3ccc(C#N)s3)[N+](=O)[O-])
Standard InChI: InChI=1S/C16H15N3O4S/c1-16(2)5-9(20)12-10(6-16)23-15(18)14(19(21)22)13(12)11-4-3-8(7-17)24-11/h3-4,13H,5-6,18H2,1-2H3
Stored Murcko scaffold: O1C=CC(c2sccc2)C=3[CH]CCCC13

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.

1973957#16211
24809905#30643
22414017#32055
COC(=O)C1C(c2sccc2)C2C(=O)CCCC=2OC=1N#151117
CCOC(=O)C1C(c2sc(C)c(Br)c2)C2C(=O)CCCC=2OC=1N#153582

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 147.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.341; 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 · 24804384