Structure of molecule 45180

Molecule card · MolClass #45180

14737390

14737390: 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
14737390Mitochondrial Fusion · compound_name
MolClass ID
45180
InChIKey
KFVMCJDMAAMQOS-SAPNQHFASA-N
Canonical SMILES
C=CCOC(O)=C2C(C)=NC(=C(C#N)C2(c1cccs1))SCC(N)=O
Standard InChI
InChI=1S/C17H17N3O3S2/c1-3-6-23-17(22)14-10(2)20-16(25-9-13(19)21)11(8-18)15(14)12-5-4-7-24-12/h3-5,7,15,22H,1,6,9H2,2H3,(H2,19,21)/b17-14+
Stored Murcko scaffold
N=1C=CC([CH]C1)c2sccc2

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
162.24 Ų
CDK 2.12 · 2026-08-19
Molecular weight
375.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.7
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 · 14737390