Structure of molecule 854

Molecule card · MolClass #854

LOPAC 01129

LOPAC 01129: 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
PRE-084Compound induced Neuronal Stem Cell Differentiation · compound_name
11314197P.falciparum Sensitivity · compound_name
MolClass ID
854
InChIKey
RQHKZUBCUZVZEF-UHFFFAOYSA-N
Canonical SMILES
O=C(OCCN1CCOCC1)C2(CCCCC2)c3ccccc3
Standard InChI
InChI=1S/C19H27NO3/c21-18(23-16-13-20-11-14-22-15-12-20)19(9-5-2-6-10-19)17-7-3-1-4-8-17/h1,3-4,7-8H,2,5-6,9-16H2
Stored Murcko scaffold
O([CH]C1(c2ccccc2)CCCCC1)CCN3CCOCC3

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
4
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
38.77 Ų
CDK 2.12 · 2026-08-19
Molecular weight
317.423 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.514
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 · 885

  • P.falciparum Sensitivity

    Dataset #8 · 11314197