Molecule card · MolClass #50308

17516526

17516526: 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: 17516526Mitochondrial Fusion · compound_name
MolClass ID: 50308
InChIKey: NFNTVINKRQXSOP-UHFFFAOYSA-N
Canonical SMILES: C1CCC(CC1)NC(NNc2ccc3ccccc3(c2))=S
Standard InChI: InChI=1S/C17H21N3S/c21-17(18-15-8-2-1-3-9-15)20-19-16-11-10-13-6-4-5-7-14(13)12-16/h4-7,10-12,15,19H,1-3,8-9H2,(H2,18,20,21)
Stored Murcko scaffold: c1ccc2cc(ccc2c1)NN[CH]NC3CCCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 68.18 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 299.435 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.267; 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 · 17516526