Molecule card · MolClass #36801

17401772

17401772: 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: 17401772Mitochondrial Fusion · compound_name
MolClass ID: 36801
InChIKey: HMFCECSOZYWREN-UHFFFAOYSA-N
Canonical SMILES: CN1CCc5c(C1)sc4c5(C(=O)N(c2ccccc2)c3nnc(n34)S)
Standard InChI: InChI=1S/C17H15N5OS2/c1-20-8-7-11-12(9-20)25-15-13(11)14(23)21(10-5-3-2-4-6-10)16-18-19-17(24)22(15)16/h2-6H,7-9H2,1H3,(H,19,24)
Stored Murcko scaffold: n1nc2n(c1)-c3sc4c(c3[CH]N2c5ccccc5)CCNC4

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.

861692#36333
861020#36806
863281#36937

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: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 369.467 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.104; 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 · 17401772