Structure of molecule 40035

Molecule card · MolClass #40035

14745234

14745234: 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
14745234Mitochondrial Fusion · compound_name
MolClass ID
40035
InChIKey
NPBBUFXMZNTQLF-REZTVBANSA-N
Canonical SMILES
O=C(Cn1nc2ccccc2(n1))NN=Cc3cc(cc(c3(O))[N+](=O)[O-])Cl
Standard InChI
InChI=1S/C15H11ClN6O4/c16-10-5-9(15(24)13(6-10)22(25)26)7-17-18-14(23)8-21-19-11-3-1-2-4-12(11)20-21/h1-7,24H,8H2,(H,18,23)/b17-7+
Stored Murcko scaffold
N(=Cc1ccccc1)N[CH]Cn2nc3ccccc3n2

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
135.54 Ų
CDK 2.12 · 2026-08-19
Molecular weight
374.739 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.335
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 · 14745234