Structure of molecule 45102

Molecule card · MolClass #45102

3711728

3711728: 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
3711728Mitochondrial Fusion · compound_name
MolClass ID
45102
InChIKey
XHMQDZNZOASAIV-UHFFFAOYSA-N
Canonical SMILES
CCN3C(=O)C(C(=O)CN1CCOCC1)=C(N)N(Cc2ccccc2)C3(=O)
Standard InChI
InChI=1S/C19H24N4O4/c1-2-22-18(25)16(15(24)13-21-8-10-27-11-9-21)17(20)23(19(22)26)12-14-6-4-3-5-7-14/h3-7H,2,8-13,20H2,1H3
Stored Murcko scaffold
[N]1[CH]C(=CN([CH]1)Cc2ccccc2)[CH]CN3CCOCC3

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
8
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
96.18 Ų
CDK 2.12 · 2026-08-19
Molecular weight
372.419 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.566
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 · 3711728