Molecule card · MolClass #51413

14744766

14744766: 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: 14744766Mitochondrial Fusion · compound_name
MolClass ID: 51413
InChIKey: QWHKFJIMGCDDFZ-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(N)sc(c2(c1ccc(cc1)Cl))C(O)(C(F)(F)F)C(F)(F)F
Standard InChI: InChI=1S/C16H12ClF6NO3S/c1-2-27-13(25)10-9(7-3-5-8(17)6-4-7)11(28-12(10)24)14(26,15(18,19)20)16(21,22)23/h3-6,26H,2,24H2,1H3
Stored Murcko scaffold: s1ccc(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.

1950109#16315
1249448#18089
6049-2020#24937
17402993#33636
14729462#33848
14729965#39814
17402378#47857
14744335#51412
COC(=O)c1c(N)scc1c1ccc(Br)cc1#152424
CCOC(=O)c1c(N)scc1c1ccc(F)cc1#154132
CCSc1sc(C(=O)OC)c(c2ccc(Cl)cc2)c1C#N#154581
COc1ccc(cc1)c1c(sc(SC)c1C#N)C(O)=O#154583

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 100.79 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 447.781 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.274; 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 · 14744766