Structure of molecule 1208

Molecule card · MolClass #1208

LOPAC 00294

LOPAC 00294: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
(±)-Octoclothepin maleateCompound induced Neuronal Stem Cell Differentiation · compound_name
11957654P.falciparum Sensitivity · compound_name
MolClass ID
1208
InChIKey
XRYLGRGAWQSVQW-UHFFFAOYSA-N
Canonical SMILES
[H]C3(Cc1ccccc1Sc2ccc(cc23)Cl)N4CCN(C)CC4
Standard InChI
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-4-2-3-5-18(14)23-19-7-6-15(20)13-16(17)19/h2-7,13,17H,8-12H2,1H3
Stored Murcko scaffold
S1c2ccccc2CC(c3ccccc13)N4CCNCC4

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
31.78 Ų
CDK 2.12 · 2026-08-19
Molecular weight
344.903 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.182
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 · 1254

  • P.falciparum Sensitivity

    Dataset #8 · 11957654