Structure of molecule 47901

Molecule card · MolClass #47901

14741973

14741973: 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
14741973Mitochondrial Fusion · compound_name
MolClass ID
47901
InChIKey
XPLCKSKYUPVDKC-JVCXMKTPSA-N
Canonical SMILES
O=C(Oc1cccc(c1)N=C2C(=O)c5ccccc5(C(O)=C2n4nnc3ccccc34))c6cccc(c6)[N+](=O)[O-]
Standard InChI
InChI=1S/C29H17N5O6/c35-27-21-11-1-2-12-22(21)28(36)26(33-24-14-4-3-13-23(24)31-32-33)25(27)30-18-8-6-10-20(16-18)40-29(37)17-7-5-9-19(15-17)34(38)39/h1-16,36H/b30-25-
Stored Murcko scaffold
n1nn(c2ccccc12)C3=Cc4ccccc4[CH]C3=Nc5cccc(O[CH]c6ccccc6)c5

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
149.81 Ų
CDK 2.12 · 2026-08-19
Molecular weight
531.476 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.284
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 · 14741973