Molecule card · MolClass #50653

17505969

17505969: 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: 17505969Mitochondrial Fusion · compound_name
MolClass ID: 50653
InChIKey: YPHKJTHYLVJHBK-UHFFFAOYSA-N
Canonical SMILES: COC(=O)C(O)(c2ccc(NC(NC(=O)c1ccc(cc1Cl)Cl)=S)c(C)c2)C(F)(F)F
Standard InChI: InChI=1S/C19H15Cl2F3N2O4S/c1-9-7-10(18(29,16(28)30-2)19(22,23)24)3-6-14(9)25-17(31)26-15(27)12-5-4-11(20)8-13(12)21/h3-8,29H,1-2H3,(H2,25,26,27,31)
Stored Murcko scaffold: c1ccc(cc1)[CH]N[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.

35367-38-5#2728
1917841#13082
1919445#13338
17512243#50489
17415481#50878
S 03773#53489
S 02850#80658
CD 04311#80903
S 03092#81230
Fc1ccccc1NC(=S)NC(=O)c1ccccc1#152405
CC(C)c1ccc(NC(=S)NC(=O)c2ccc(cc2)C(F)(F)F)cc1#154950
FC(F)(F)Oc1ccc(NC(=O)NC(=O)c2ccccc2Cl)cc1#156058
FC(C(F)(F)F)C(F)(F)Oc1cc(Cl)c(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl#156125

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 495.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.188; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 17505969