Structure of molecule 19

Molecule card · MolClass #19

LOPAC 00657

LOPAC 00657: 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
5-(N,N-Dimethyl)amiloride hydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
11957442P.falciparum Sensitivity · compound_name
MolClass ID
19
InChIKey
RXMUPNVSYKGKMY-UHFFFAOYSA-N
Canonical SMILES
CN(C)c1nc(N)c(nc1Cl)C(=O)N=C(N)N
Standard InChI
InChI=1S/C8H12ClN7O/c1-16(2)6-4(9)13-3(5(10)14-6)7(17)15-8(11)12/h1-2H3,(H2,10,14)(H4,11,12,15,17)
Stored Murcko scaffold
n1ccncc1

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.

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
8
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
3
CDK 2.12 · 2026-08-19
Topological polar surface area
136.51 Ų
CDK 2.12 · 2026-08-19
Molecular weight
257.68 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.553
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 · 19

  • P.falciparum Sensitivity

    Dataset #8 · 11957442