Structure of molecule 807

Molecule card · MolClass #807

LOPAC 01338

LOPAC 01338: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
NO-711 hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
123738P.falciparum Sensitivity · compound_name
56463129Antifungal Pump Inhibitors · compound_name
MolClass ID
807
InChIKey
NGNALWDRPKNJGR-UHFFFAOYSA-N
Canonical SMILES
O=C(O)C3=CCCN(CCON=C(c1ccccc1)c2ccccc2)C3
Standard InChI
InChI=1S/C21H22N2O3/c24-21(25)19-12-7-13-23(16-19)14-15-26-22-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12H,7,13-16H2,(H,24,25)
Stored Murcko scaffold
N(OCCN1CC=CCC1)=C(c2ccccc2)c3ccccc3

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
7
CDK 2.12 · 2026-08-19
Topological polar surface area
62.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
350.412 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.055
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 · 838

  • P.falciparum Sensitivity

    Dataset #8 · 123738

  • Antifungal Pump Inhibitors

    Dataset #18 · 56463129