Structure of molecule 296

Molecule card · MolClass #296

LOPAC 00577

LOPAC 00577: 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
2-Cyclooctyl-2-hydroxyethylamine hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957507P.falciparum Sensitivity · compound_name
MolClass ID
296
InChIKey
NUOYMOJXFODLFN-UHFFFAOYSA-N
Canonical SMILES
NCC(O)C1CCCCCCC1
Standard InChI
InChI=1S/C10H21NO/c11-8-10(12)9-6-4-2-1-3-5-7-9/h9-10,12H,1-8,11H2
Stored Murcko scaffold
C1CCCCCCC1

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
46.25 Ų
CDK 2.12 · 2026-08-19
Molecular weight
171.28 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.345
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 · 308

  • P.falciparum Sensitivity

    Dataset #8 · 11957507