Molecule card · MolClass #41590

22405831

22405831: 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: 22405831Mitochondrial Fusion · compound_name
MolClass ID: 41590
InChIKey: LTPWIJJYSNTBAG-UHFFFAOYSA-N
Canonical SMILES: CCCNC(=O)COC(=O)c2cc1C(=O)N3C=CC=CC3(=Nc1s2)
Standard InChI: InChI=1S/C16H15N3O4S/c1-2-6-17-13(20)9-23-16(22)11-8-10-14(24-11)18-12-5-3-4-7-19(12)15(10)21/h3-5,7-8H,2,6,9H2,1H3,(H,17,20)
Stored Murcko scaffold: N=1c2sccc2[CH]N3C=CC=CC13

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.

7969505#38659
CC(C)NC(=O)C1=CC=CN2C(=O)c3c(C)c(C)sc3N=C21#151597
CCCCNC(=O)c1sc2N=C3N(C=CC=C3C)C(=O)c2c1#151606

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 116.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 345.375 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.426; 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 · 22405831