Molecule card · MolClass #37370

14738089

14738089: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: 14738089Mitochondrial Fusion · compound_name
MolClass ID: 37370
InChIKey: HYLFWCNHNCDAPV-ACCUITESSA-N
Canonical SMILES: Cc1ccc(cc1)N2C(=O)CSC2(=C(C(=C(Cl)Cl)Cl)[N+](=O)[O-])
Standard InChI: InChI=1S/C13H9Cl3N2O3S/c1-7-2-4-8(5-3-7)17-9(19)6-22-13(17)11(18(20)21)10(14)12(15)16/h2-5H,6H2,1H3/b13-11+
Stored Murcko scaffold: S1[CH]N([CH]C1)c2ccccc2

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.

16953439#37033
14720591#37039
3717971#38217
14733421#38468
24822892#38821
860370#38997
864307#42418
14742161#42645
22416811#46523
S 08870#81257

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 88.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 379.648 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.416; 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 · 14738089