Structure of molecule 945

Molecule card · MolClass #945

LOPAC 00304

LOPAC 00304: 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
Quinelorane dihydrochlorideCompound induced Neuronal Stem Cell Differentiation · compound_name
10018826P.falciparum Sensitivity · compound_name
MolClass ID
945
InChIKey
TUFADSGTJUOBEH-UHFFFAOYSA-N
Canonical SMILES
[H]C13(CCCN(CCC)C3([H])(Cc2cnc(N)nc2(C1)))
Standard InChI
InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)
Stored Murcko scaffold
n1cnc2c(c1)CC3NCCCC3C2

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
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
55.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
246.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
1.04
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 · 978

  • P.falciparum Sensitivity

    Dataset #8 · 10018826