Molecule card · MolClass #5179

20930-10-3

20930-10-3: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 5179
InChIKey: KZXTZKHKWSPGAF-UHFFFAOYSA-N
Canonical SMILES: CC#CC(OC(=O)NC1CCCCC1)(c2ccccc2)c3ccccc3
Standard InChI: InChI=1S/C23H25NO2/c1-2-18-23(19-12-6-3-7-13-19,20-14-8-4-9-15-20)26-22(25)24-21-16-10-5-11-17-21/h3-4,6-9,12-15,21H,5,10-11,16-17H2,1H3,(H,24,25)
Stored Murcko scaffold: O([CH]NC1CCCCC1)C(c2ccccc2)c3ccccc3

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.

10087-89-5#3059
NOCAS_M100#4707

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 347.451 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.118; 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.

Toxicity Benchmark
Dataset #5 · 20930-10-3
Ames Categorization
Dataset #6 · 20930-10-3