Molecule card · MolClass #60060

S 05769

S 05769: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: S 05769Yeast Bioactive Library Cross-Kingdom · compound_name
MolClass ID: 60060
InChIKey: NHZDQPALARMRCB-OQLLNIDSSA-N
Canonical SMILES: CC1CC(CC(C)(C)C1)N=Cc2ccc([N+](=O)[O-])s2
Standard InChI: InChI=1S/C14H20N2O2S/c1-10-6-11(8-14(2,3)7-10)15-9-12-4-5-13(19-12)16(17)18/h4-5,9-11H,6-8H2,1-3H3/b15-9+
Stored Murcko scaffold: N(=Cc1sccc1)C2CCCCC2

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.

CC1CC(N=Cc2ccc([N+](=O)[O-])s2)CC(C)(C)C1#151856

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; 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: 83.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 280.387 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.391; 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 · S 05769