Structure of molecule 48415

Molecule card · MolClass #48415

14740259

14740259: 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
14740259Mitochondrial Fusion · compound_name
MolClass ID
48415
InChIKey
DFOXOYMLWKTYCG-UHFFFAOYSA-N
Canonical SMILES
O=C(C2=CN=C1N(CCS1)C2(=O))N3CCN(CC3)c4ccc(cc4)[N+](=O)[O-]
Standard InChI
InChI=1S/C17H17N5O4S/c23-15(14-11-18-17-21(16(14)24)9-10-27-17)20-7-5-19(6-8-20)12-1-3-13(4-2-12)22(25)26/h1-4,11H,5-10H2
Stored Murcko scaffold
N=1C=C([CH]N2C1SCC2)[CH]N3CCN(c4ccccc4)CC3

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
124.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
387.415 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.937
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 · 14740259