Structure of molecule 40497

Molecule card · MolClass #40497

24786825

24786825: 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
24786825Mitochondrial Fusion · compound_name
MolClass ID
40497
InChIKey
VKSFSMQGZSQJCW-DHDCSXOGSA-N
Canonical SMILES
Cc1ccc(cc1(C))NNC=C2C(C)=C(C#N)C(=O)N(C)C2(=O)
Standard InChI
InChI=1S/C17H18N4O2/c1-10-5-6-13(7-11(10)2)20-19-9-15-12(3)14(8-18)16(22)21(4)17(15)23/h5-7,9,19-20H,1-4H3/b15-9-
Stored Murcko scaffold
[N]1[CH]C=CC([CH]1)=CNNc2ccccc2

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
85.23 Ų
CDK 2.12 · 2026-08-19
Molecular weight
310.351 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.998
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 · 24786825