Structure of molecule 38567

Molecule card · MolClass #38567

17407345

17407345: 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
17407345Mitochondrial Fusion · compound_name
MolClass ID
38567
InChIKey
WAXIYLFOCSUAME-PIVQAISJSA-N
Canonical SMILES
CCC(=O)N3CC1(CC(=NO1)c2cccc(c2)[N+](=O)[O-])(CC3(C(=O)NCC(N)=O))
Standard InChI
InChI=1S/C18H21N5O6/c1-2-16(25)22-10-18(8-14(22)17(26)20-9-15(19)24)7-13(21-29-18)11-4-3-5-12(6-11)23(27)28/h3-6,14H,2,7-10H2,1H3,(H2,19,24)(H,20,26)/t14-,18?/m0/s1
Stored Murcko scaffold
N=1OC2(C[N]CC2)CC1c3ccccc3

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
157.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
403.39 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.252
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 · 17407345