Structure of molecule 154

Molecule card · MolClass #154

LOPAC 00734

LOPAC 00734: 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
Chloroethylclonidine dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957477P.falciparum Sensitivity · compound_name
46500412Antifungal Pump Inhibitors · compound_name
MolClass ID
154
InChIKey
XFDVJGKSQRUEEM-UHFFFAOYSA-N
Canonical SMILES
CN(CCCl)Cc2cc(c(N=C1NCCN1)c(c2)Cl)Cl
Standard InChI
InChI=1S/C13H17Cl3N4/c1-20(5-2-14)8-9-6-10(15)12(11(16)7-9)19-13-17-3-4-18-13/h6-7H,2-5,8H2,1H3,(H2,17,18,19)
Stored Murcko scaffold
N(c1ccccc1)=C2NCCN2

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
39.66 Ų
CDK 2.12 · 2026-08-19
Molecular weight
335.66 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.082
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 · 161

  • P.falciparum Sensitivity

    Dataset #8 · 11957477

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500412