Structure of molecule 1107

Molecule card · MolClass #1107

LOPAC 00157

LOPAC 00157: 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
S(-)-Timolol maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
timololCaco2 Penetration · compound_name
5384192P.falciparum Sensitivity · compound_name
MolClass ID
1107
InChIKey
BLJRIMJGRPQVNF-UHFFFAOYSA-N
Canonical SMILES
[H]C(O)(CNC(C)(C)C)COc1nsnc1N2CCOCC2
Standard InChI
InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3
Stored Murcko scaffold
n1snc(c1)N2CCOCC2

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
2
CDK 2.12 · 2026-08-19
Rotatable bonds
7
CDK 2.12 · 2026-08-19
Topological polar surface area
107.98 Ų
CDK 2.12 · 2026-08-19
Molecular weight
316.421 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.277
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 · 1147

  • Caco2 Penetration

    Dataset #2 · timolol

  • Toxicity Benchmark

    Dataset #5 · 26921-17-5

  • P.falciparum Sensitivity

    Dataset #8 · 5384192