Molecule card · MolClass #8866

61-73-4

61-73-4: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 104827HSP90 PPI Inhibition · compound_name
24811249Mitochondrial Fusion · compound_name
MolClass ID: 8866
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Canonical SMILES: CN(C)c2ccc3nc1ccc(cc1[s+]c3(c2))N(C)C
Standard InChI: InChI=1S/C16H18N3S/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13/h5-10H,1-4H3/q+1
Stored Murcko scaffold: n1c2ccccc2[s+]c3ccccc13

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.

92-31-9#8872
581-64-6#9032
[ClH-].O.CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C#156145

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 19.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 284.401 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.816; 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.

Ames Categorization
Dataset #6 · 61-73-4
HSP90 PPI Inhibition
Dataset #9 · 104827
Mitochondrial Fusion
Dataset #19 · 24811249