Structure of molecule 40259

Molecule card · MolClass #40259

14738092

14738092: 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
14738092Mitochondrial Fusion · compound_name
MolClass ID
40259
InChIKey
RJQYIQVBRAQWTE-BMRADRMJSA-N
Canonical SMILES
COc1ccc(cc1)NC(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])n3nnc2ccccc23
Standard InChI
InChI=1S/C17H12Cl3N5O3/c1-28-11-8-6-10(7-9-11)21-17(15(25(26)27)14(18)16(19)20)24-13-5-3-2-4-12(13)22-23-24/h2-9,21H,1H3/b17-15+
Stored Murcko scaffold
n1nn([CH]Nc2ccccc2)c3ccccc13

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
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
95.11 Ų
CDK 2.12 · 2026-08-19
Molecular weight
440.668 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.093
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 · 14738092