Molecule card · MolClass #8017

42373-04-6

42373-04-6: 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

MolClass ID: 8017
InChIKey: MBSCGGXZUJHLJX-UHFFFAOYSA-N
Canonical SMILES: Cn4c1ccccc1c(N=Nc2[n+](C)ccs2)c4(c3ccccc3)
Standard InChI: InChI=1S/C19H17N4S/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14/h3-13H,1-2H3/q+1
Stored Murcko scaffold: N(=Nc1c2ccccc2[nH]c1-c3ccccc3)c4scc[nH+]4

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 61.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 333.432 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.574; 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 · 42373-04-6