Structure of molecule 6396

Molecule card · MolClass #6396

33448-26-9

33448-26-9: 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

MolClass ID
6396
InChIKey
LSCMDCFJJZUETI-UHFFFAOYSA-N
Canonical SMILES
CNC1Cc3cccc2cccc(C1)c23
Standard InChI
InChI=1S/C14H15N/c1-15-13-8-11-6-2-4-10-5-3-7-12(9-13)14(10)11/h2-7,13,15H,8-9H2,1H3
Stored Murcko scaffold
c1cc2cccc3c2c(c1)CCC3

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
1
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
12.03 Ų
CDK 2.12 · 2026-08-19
Molecular weight
197.276 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.841
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.

  • Toxicity Benchmark

    Dataset #5 · 33448-26-9

  • Ames Categorization

    Dataset #6 · 33448-26-9