Structure of molecule 36898

Molecule card · MolClass #36898

4249950

4249950: 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
4249950Mitochondrial Fusion · compound_name
MolClass ID
36898
InChIKey
VYZGYTFGJHUTJT-UHFFFAOYSA-N
Canonical SMILES
CC(C)C1N=C2c5ccccc5(N=C(N2(C1(=O)))SCC3=CC(=O)N4C=C(C=CC4(=N3))Cl)
Standard InChI
InChI=1S/C22H18ClN5O2S/c1-12(2)19-21(30)28-20(26-19)15-5-3-4-6-16(15)25-22(28)31-11-14-9-18(29)27-10-13(23)7-8-17(27)24-14/h3-10,12,19H,11H2,1-2H3
Stored Murcko scaffold
N=1c2ccccc2C3=NC[CH]N3C1SCC=4N=C5C=CC=CN5[CH]C4

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
103 Ų
CDK 2.12 · 2026-08-19
Molecular weight
451.93 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.983
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 · 4249950