Molecule card · MolClass #80397

CD 09291

CD 09291: 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 09291Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 80397
InChIKey: CBHMDBQUKKBQCD-AWQFTUOYSA-N
Canonical SMILES: CC(Cc1nnn(n1)c2cc(C)on2)=NOC(=O)Nc3ccc(cc3)Cl
Standard InChI: InChI=1S/C15H14ClN7O3/c1-9(20-26-15(24)17-12-5-3-11(16)4-6-12)7-13-18-22-23(19-13)14-8-10(2)25-21-14/h3-6,8H,7H2,1-2H3,(H,17,24)/b20-9+
Stored Murcko scaffold: n1nn(nc1CC=NO[CH]Nc2ccccc2)-c3nocc3

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.

CC(Cc1nnn(-c2cc(C)on2)n1)=NOC(=O)Nc1ccc(Cl)cc1#150794

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.32 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 375.77 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.415; 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 09291