Structure of molecule 38987

Molecule card · MolClass #38987

24783955

24783955: 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
24783955Mitochondrial Fusion · compound_name
MolClass ID
38987
InChIKey
FUCMLPGJXXHEMO-UHFFFAOYSA-N
Canonical SMILES
CCC(C)N2C(=N)C(C#N)=CC=1C(=O)N3C=C(C)C=CC3(=NC=12)
Standard InChI
InChI=1S/C17H17N5O/c1-4-11(3)22-15(19)12(8-18)7-13-16(22)20-14-6-5-10(2)9-21(14)17(13)23/h5-7,9,11,19H,4H2,1-3H3
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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
83.55 Ų
CDK 2.12 · 2026-08-19
Molecular weight
307.35 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.621
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 · 24783955