Structure of molecule 44502

Molecule card · MolClass #44502

14733571

14733571: 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
14733571Mitochondrial Fusion · compound_name
MolClass ID
44502
InChIKey
TXMIREQOUMZOEL-UHFFFAOYSA-N
Canonical SMILES
COc4ccc(CCN3C(NC1CC3(C)(Oc2ccc(cc12)[N+](=O)[O-]))=S)cc4(OC)
Standard InChI
InChI=1S/C21H23N3O5S/c1-21-12-16(15-11-14(24(25)26)5-7-17(15)29-21)22-20(30)23(21)9-8-13-4-6-18(27-2)19(10-13)28-3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,22,30)
Stored Murcko scaffold
O1c2ccccc2C3N[CH]N(CCc4ccccc4)C1C3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
118.19 Ų
CDK 2.12 · 2026-08-19
Molecular weight
429.491 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.387
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 · 14733571