Structure of molecule 43030

Molecule card · MolClass #43030

862521

862521: 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
862521Mitochondrial Fusion · compound_name
MolClass ID
43030
InChIKey
WGICCZGJTWGSLT-UHFFFAOYSA-N
Canonical SMILES
CC(C)OCCCN2C(=N)C(=CC=1C(=O)N3C=C(C)C=CC3(=NC=12))C(N)=S
Standard InChI
InChI=1S/C19H23N5O2S/c1-11(2)26-8-4-7-23-16(20)13(17(21)27)9-14-18(23)22-15-6-5-12(3)10-24(15)19(14)25/h5-6,9-11,20H,4,7-8H2,1-3H3,(H2,21,27)
Stored Murcko scaffold
N1=C2C=CC=CN2[CH]C=3C=C[CH]NC13

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
127.1 Ų
CDK 2.12 · 2026-08-19
Molecular weight
385.485 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.163
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 · 862521