Molecule card · MolClass #80374

CD 02830

CD 02830: 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: CD 02830Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80374
InChIKey: ZENSJSWLZUZPGP-UHFFFAOYSA-N
Canonical SMILES: [Cl-].C1C[N+]=C(N1)SCc2nc(no2)c3ccc(cc3)Cl
Standard InChI: InChI=1S/C12H11ClN4OS.ClH/c13-9-3-1-8(2-4-9)11-16-10(18-17-11)7-19-12-14-5-6-15-12;/h1-4H,5-7H2,(H,14,15);1H
Stored Murcko scaffold: n1oc(nc1-c2ccccc2)CSC=3NCC[NH+]3

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.

[ClH-].Clc1ccc(cc1)c1noc(CSC2NCC[NH+]=2)n1#150787

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 90.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 331.222 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.085; 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.

Yeast Bioactive Library Cross-Kingdom
Dataset #23 · CD 02830