Structure of molecule 45170

Molecule card · MolClass #45170

3713494

3713494: 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
3713494Mitochondrial Fusion · compound_name
MolClass ID
45170
InChIKey
PKIHXGVLCZNKBU-UHFFFAOYSA-N
Canonical SMILES
C=Cn1ccnc1P(c2ccc(cc2)N(C)C)(c3nccn3(C=C))=S
Standard InChI
InChI=1S/C18H20N5PS/c1-5-22-13-11-19-17(22)24(25,18-20-12-14-23(18)6-2)16-9-7-15(8-10-16)21(3)4/h5-14H,1-2H2,3-4H3
Stored Murcko scaffold
n1cc[nH]c1P(c2ccccc2)c3ncc[nH]3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
80.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
369.425 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.671
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 · 3713494