Molecule card · MolClass #13715

1914891

1914891: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 14733798Mitochondrial Fusion · compound_name
MolClass ID: 13715
InChIKey: DDCSQBQSULUGNJ-UHFFFAOYSA-N
Canonical SMILES: COc2ccc(NC(NC(NC(=O)c1ccc(cc1Cl)Cl)C(Cl)(Cl)Cl)=S)c(c2)[N+](=O)[O-]
Standard InChI: InChI=1S/C17H13Cl5N4O4S/c1-30-9-3-5-12(13(7-9)26(28)29)23-16(31)25-15(17(20,21)22)24-14(27)10-4-2-8(18)6-11(10)19/h2-7,15H,1H3,(H,24,27)(H2,23,25,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]NCN[CH]Nc2ccccc2

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.

1913563#12619
1914231#13716

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.62 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 546.641 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.827; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914891
Mitochondrial Fusion
Dataset #19 · 14733798