Structure of molecule 37017

Molecule card · MolClass #37017

24785265

24785265: 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
24785265Mitochondrial Fusion · compound_name
MolClass ID
37017
InChIKey
HUUISRXIKLLRFA-UHFFFAOYSA-N
Canonical SMILES
O=C(CC2C(=O)NCCN2(Cc1ccc(F)c(F)c1))NCCn3cccn3
Standard InChI
InChI=1S/C18H21F2N5O2/c19-14-3-2-13(10-15(14)20)12-24-8-5-22-18(27)16(24)11-17(26)21-6-9-25-7-1-4-23-25/h1-4,7,10,16H,5-6,8-9,11-12H2,(H,21,26)(H,22,27)
Stored Murcko scaffold
n1cccn1CCN[CH]CC2[CH]NCCN2Cc3ccccc3

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
8
CDK 2.12 · 2026-08-19
Topological polar surface area
79.26 Ų
CDK 2.12 · 2026-08-19
Molecular weight
377.389 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.877
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 · 24785265