Structure of molecule 170

Molecule card · MolClass #170

LOPAC 00713

LOPAC 00713: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

4 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
Benzamil hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
Benzamil hydrochlorideFlucanozole Synergizer · compound_name
5702295P.falciparum Sensitivity · compound_name
46500355Antifungal Pump Inhibitors · compound_name
MolClass ID
170
InChIKey
KXDROGADUISDGY-UHFFFAOYSA-N
Canonical SMILES
NC(NCc1ccccc1)=NC(=O)c2nc(c(N)nc2(N))Cl
Standard InChI
InChI=1S/C13H14ClN7O/c14-9-11(16)20-10(15)8(19-9)12(22)21-13(17)18-6-7-4-2-1-3-5-7/h1-5H,6H2,(H4,15,16,20)(H3,17,18,21,22)
Stored Murcko scaffold
n1ccnc(c1)[CH]N=CNCc2ccccc2

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
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
4
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
145.3 Ų
CDK 2.12 · 2026-08-19
Molecular weight
319.75 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.7
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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Compound induced Neuronal Stem Cell Differentiation

    Dataset #1 · 177

  • Flucanozole Synergizer

    Dataset #3 · Benzamil hydrochloride

  • P.falciparum Sensitivity

    Dataset #8 · 5702295

  • Antifungal Pump Inhibitors

    Dataset #18 · 46500355