Structure of molecule 45289

Molecule card · MolClass #45289

24779442

24779442: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
24779442Mitochondrial Fusion · compound_name
MolClass ID
45289
InChIKey
JSDADGQVBFBWJQ-UHFFFAOYSA-N
Canonical SMILES
O=C(C2=CN=C1N(CCS1)C2(=O))N3CCN(CC3)c4ccccc4Cl
Standard InChI
InChI=1S/C17H17ClN4O2S/c18-13-3-1-2-4-14(13)20-5-7-21(8-6-20)15(23)12-11-19-17-22(16(12)24)9-10-25-17/h1-4,11H,5-10H2
Stored Murcko scaffold
N=1C=C([CH]N2C1SCC2)[CH]N3CCN(c4ccccc4)CC3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
81.52 Ų
CDK 2.12 · 2026-08-19
Molecular weight
376.862 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.667
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 · 24779442