Molecule card · MolClass #50404

17512812

17512812: 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: 17512812Mitochondrial Fusion · compound_name
MolClass ID: 50404
InChIKey: HNLHVUNAGKSCKK-UHFFFAOYSA-N
Canonical SMILES: CCCCCOc1ccc(cc1)CSCCNC(Nc2ccccc2)=S
Standard InChI: InChI=1S/C21H28N2OS2/c1-2-3-7-15-24-20-12-10-18(11-13-20)17-26-16-14-22-21(25)23-19-8-5-4-6-9-19/h4-6,8-13H,2-3,7,14-17H2,1H3,(H2,22,23,25)
Stored Murcko scaffold: S(Cc1ccccc1)CCN[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.

24792074#49601
22417038#49853
17512722#50450
17512815#50451
17411848#51010
17415741#52547
24794255#52552
17414752#52559
17412457#52566
17412818#52568
RDR 03443#61747
Cc1cc(C)c(CSCCNC(=O)Nc2ccc(F)cc2F)c(C)c1#154922
COc1ccccc1NC(=O)NCCSCc1ccccc1Cl#154924

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.68 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 388.593 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.006; 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 · 17512812