Structure of molecule 48461

Molecule card · MolClass #48461

24814690

24814690: 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
24814690Mitochondrial Fusion · compound_name
MolClass ID
48461
InChIKey
UYJZGNTWBBVMPJ-UHFFFAOYSA-N
Canonical SMILES
O=C1CC(CN1c2ccccc2)C(=O)NNC3=NS(=O)(=O)c4ccccc34
Standard InChI
InChI=1S/C18H16N4O4S/c23-16-10-12(11-22(16)13-6-2-1-3-7-13)18(24)20-19-17-14-8-4-5-9-15(14)27(25,26)21-17/h1-9,12H,10-11H2,(H,19,21)(H,20,24)
Stored Murcko scaffold
n1sc2ccccc2c1NN[CH]C3C[CH]N(c4ccccc4)C3

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
116.32 Ų
CDK 2.12 · 2026-08-19
Molecular weight
384.411 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.6
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 · 24814690