Structure of molecule 308

Molecule card · MolClass #308

LOPAC 00108

LOPAC 00108: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

3 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names
Cirazoline hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957512P.falciparum Sensitivity · compound_name
MolClass ID
308
InChIKey
YAORIDZYZDUZCM-UHFFFAOYSA-N
Canonical SMILES
c2ccc(C1CC1)c(c2)OCC3=NCCN3
Standard InChI
InChI=1S/C13H16N2O/c1-2-4-12(11(3-1)10-5-6-10)16-9-13-14-7-8-15-13/h1-4,10H,5-9H2,(H,14,15)
Stored Murcko scaffold
N1=C(NCC1)COc2ccccc2C3CC3

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
4
CDK 2.12 · 2026-08-19
Topological polar surface area
33.62 Ų
CDK 2.12 · 2026-08-19
Molecular weight
216.279 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.223
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 · 320

  • P.falciparum Sensitivity

    Dataset #8 · 11957512

  • Auto-fluorescence Prediction

    Dataset #13 · 395