Structure of molecule 49603

Molecule card · MolClass #49603

24792045

24792045: 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
24792045Mitochondrial Fusion · compound_name
MolClass ID
49603
InChIKey
IOTGIGIZDRVJQD-UHFFFAOYSA-N
Canonical SMILES
Cc2onc(c1ccccc1Cl)c2C(=O)NC(Nc3ccccc3(F))=S
Standard InChI
InChI=1S/C18H13ClFN3O2S/c1-10-15(16(23-25-10)11-6-2-3-7-12(11)19)17(24)22-18(26)21-14-9-5-4-8-13(14)20/h2-9H,1H3,(H2,21,22,24,26)
Stored Murcko scaffold
n1occ([CH]N[CH]Nc2ccccc2)c1-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.

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
99.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
389.833 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.962
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 · 24792045