Molecule card · MolClass #50863

17415897

17415897: 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: 17415897Mitochondrial Fusion · compound_name
MolClass ID: 50863
InChIKey: CMKIHTVZYQPCON-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)c2nn(cc2(CSC(=N)N))c3ccccc3
Standard InChI: InChI=1S/C18H18N4S/c1-13-7-9-14(10-8-13)17-15(12-23-18(19)20)11-22(21-17)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H3,19,20)
Stored Murcko scaffold: n1c(ccn1-c2ccccc2)-c3ccccc3

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.

1913594#12469
2061271#16078
2061317#17059
1186021#17995
4264043#30008
17505331#35097
24831907#45588
24826682#47564
24831131#47975
24828629#48991
22403296#50218
KM 04991#80518
SP 01076#81366
CC(C)c1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#152653
COc1ccc(cc1)c1nn(cc1C=NNC(N)=O)c1ccccc1#153225
CCc1ccc(cc1)c1nn(cc1C=NO)c1ccccc1#153333

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 92.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 322.429 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.267; 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 · 17415897