Structure of molecule 39714

Molecule card · MolClass #39714

17513335

17513335: 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
17513335Mitochondrial Fusion · compound_name
MolClass ID
39714
InChIKey
NBZBKNQATXSMDF-UHFFFAOYSA-N
Canonical SMILES
CCCCCCN1C(=O)Nc2nc3cc(N)c(C)cc3(nc2(C1(=O)))
Standard InChI
InChI=1S/C17H21N5O2/c1-3-4-5-6-7-22-16(23)14-15(21-17(22)24)20-13-9-11(18)10(2)8-12(13)19-14/h8-9H,3-7,18H2,1-2H3,(H,20,21,24)
Stored Murcko scaffold
[N]1[CH]Nc2nc3ccccc3nc2[CH]1

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
7
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
101.21 Ų
CDK 2.12 · 2026-08-19
Molecular weight
327.382 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.277
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 · 17513335