Structure of molecule 991

Molecule card · MolClass #991

LOPAC 00072

LOPAC 00072: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

5 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
SulindacCompound induced Neuronal Stem Cell Differentiation · compound_name
SulindacFlucanozole Synergizer · compound_name
1548887P.falciparum Sensitivity · compound_name
103179013Liver Toxcicity · compound_name
MolClass ID
991
InChIKey
MLKXDPUZXIRXEP-MFOYZWKCSA-N
Canonical SMILES
CC2=C(CC(=O)O)c3cc(F)ccc3(C2(=Cc1ccc(cc1)S(C)=O))
Standard InChI
InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-
Stored Murcko scaffold
c1ccc(cc1)C=C2C=Cc3ccccc32

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
73.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
356.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.623
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.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 1028

  • Flucanozole Synergizer

    Dataset #3 · Sulindac

  • P.falciparum Sensitivity

    Dataset #8 · 1548887

  • Liver Toxcicity

    Dataset #17 · 103179013

  • Microsome Clearance (AZ Hackathon)

    Dataset #31 · AZM86