Structure of molecule 1026

Molecule card · MolClass #1026

LOPAC 01213

LOPAC 01213: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
SKF 89626Compound induced Neuronal Stem Cell Differentiation · compound_name
11957695P.falciparum Sensitivity · compound_name
56463163Antifungal Pump Inhibitors · compound_name
MolClass ID
1026
InChIKey
QDKUSZZMIFQVPN-UHFFFAOYSA-N
Canonical SMILES
Oc1ccc(cc1(O))C3CNCc2c3(ccs2)
Standard InChI
InChI=1S/C13H13NO2S/c15-11-2-1-8(5-12(11)16)10-6-14-7-13-9(10)3-4-17-13/h1-5,10,14-16H,6-7H2
Stored Murcko scaffold
s1ccc2c1CNCC2c3ccccc3

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
3
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
80.73 Ų
CDK 2.12 · 2026-08-19
Molecular weight
247.314 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.432
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 · 1065

  • P.falciparum Sensitivity

    Dataset #8 · 11957695

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463163