Structure of molecule 24156

Molecule card · MolClass #24156

HMDB05011

HMDB05011: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
HMDB05011Metabolite Likeness · compound_name
103724173Liver Toxcicity · compound_name
49666423Antifungal Pump Inhibitors · compound_name
MolClass ID
24156
InChIKey
GKTWGGQPFAXNFI-HNNXBMFYSA-N
Canonical SMILES
COC(=O)C(c1ccccc1Cl)N3CCc2c(ccs2)C3
Standard InChI
InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1
Stored Murcko scaffold
s1ccc2c1CCN(Cc3ccccc3)C2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
57.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
321.823 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.732
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.

  • Metabolite Likeness

    Dataset #15 · HMDB05011

  • Liver Toxcicity

    Dataset #17 · 103724173

  • Antifungal Pump Inhibitors

    Dataset #18 · 49666423

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM263