Molecule card · MolClass #42645

14742161

14742161: 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: 14742161Mitochondrial Fusion · compound_name
MolClass ID: 42645
InChIKey: DISZPSYZPGPQKQ-NTCAYCPXSA-N
Canonical SMILES: CCOC(=O)C(C#N)=C2N(c1ccc(cc1)Br)C(=O)C(CC)S2
Standard InChI: InChI=1S/C16H15BrN2O3S/c1-3-13-14(20)19(11-7-5-10(17)6-8-11)15(23-13)12(9-18)16(21)22-4-2/h5-8,13H,3-4H2,1-2H3/b15-12+
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
14738089#37370
3717971#38217
14733421#38468
24822892#38821
860370#38997
864307#42418
22416811#46523
S 08870#81257

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 395.272 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.026; 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 · 14742161