Molecule card · MolClass #65862

CD 02044

CD 02044: 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 02044Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 65862
InChIKey: XMFRBUFYKPKFES-RIYZIHGNSA-N
Canonical SMILES: c3cc(C=NNC(NC2CC1CCC2(C1))=S)sc3
Standard InChI: InChI=1S/C13H17N3S2/c17-13(16-14-8-11-2-1-5-18-11)15-12-7-9-3-4-10(12)6-9/h1-2,5,8-10,12H,3-4,6-7H2,(H2,15,16,17)/b14-8+
Stored Murcko scaffold: N(=Cc1sccc1)N[CH]NC2CC3CCC2C3

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.

S=C(NN=Cc1cccs1)NC1CC2CCC1C2#150780

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 279.427 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.584; 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 02044