Structure of molecule 348

Molecule card · MolClass #348

LOPAC 00070

LOPAC 00070: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
CNS-1102Compound induced Neuronal Stem Cell Differentiation · compound_name
60839P.falciparum Sensitivity · compound_name
MolClass ID
348
InChIKey
BFNCJMURTMZBTE-UHFFFAOYSA-N
Canonical SMILES
CCc1cccc(c1)N(C)C(=N)Nc3cccc2ccccc23
Standard InChI
InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)
Stored Murcko scaffold
c1ccc(cc1)N[CH]Nc2cccc3ccccc32

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
3
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
39.12 Ų
CDK 2.12 · 2026-08-19
Molecular weight
303.402 g/mol
CDK 2.12 · 2026-08-19
XLogP
6.142
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 · 360

  • P.falciparum Sensitivity

    Dataset #8 · 60839