Structure of molecule 757

Molecule card · MolClass #757

LOPAC 01086

LOPAC 01086: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
NCS-382Compound induced Neuronal Stem Cell Differentiation · compound_name
23681235P.falciparum Sensitivity · compound_name
MolClass ID
757
InChIKey
LVMKJEGBKLMTAR-UHFFFAOYSA-M
Canonical SMILES
O=C([O-])CC1CCCc2ccccc2(C1(O))
Standard InChI
InChI=1S/C13H16O3/c14-12(15)8-10-6-3-5-9-4-1-2-7-11(9)13(10)16/h1-2,4,7,10,13,16H,3,5-6,8H2,(H,14,15)/p-1
Stored Murcko scaffold
c1ccc2c(c1)CCCCC2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
60.36 Ų
CDK 2.12 · 2026-08-19
Molecular weight
219.257 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.589
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 · 786

  • P.falciparum Sensitivity

    Dataset #8 · 23681235