Structure of molecule 40264

Molecule card · MolClass #40264

17514106

17514106: 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
17514106Mitochondrial Fusion · compound_name
MolClass ID
40264
InChIKey
XWVXQVZQNDJPIM-IRLDBZIGSA-N
Canonical SMILES
O=C(C1=NNC2C(=O)N(C(=O)C12)c3ccccc3C(F)(F)F)C(c4ccccc4)c5ccccc5
Standard InChI
InChI=1S/C26H18F3N3O3/c27-26(28,29)17-13-7-8-14-18(17)32-24(34)20-21(30-31-22(20)25(32)35)23(33)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20,22,31H/t20-,22+/m1/s1
Stored Murcko scaffold
N=1NC2[CH]N([CH]C2C1[CH]C(c3ccccc3)c4ccccc4)c5ccccc5

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
78.84 Ų
CDK 2.12 · 2026-08-19
Molecular weight
477.436 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.416
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Mitochondrial Fusion

    Dataset #19 · 17514106