Structure of molecule 24431

Molecule card · MolClass #24431

5682-0014

5682-0014: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names
5682-0014Compound aggregation · compound_name
MolClass ID
24431
InChIKey
KFZSKYPHLROHDG-UVTDQMKNSA-N
Canonical SMILES
O=C3Nc1ccccc1C3(=CNCc2ccc(cc2)Cl)
Standard InChI
InChI=1S/C16H13ClN2O/c17-12-7-5-11(6-8-12)9-18-10-14-13-3-1-2-4-15(13)19-16(14)20/h1-8,10,18H,9H2,(H,19,20)/b14-10-
Stored Murcko scaffold
c1ccc(cc1)CNC=C2[CH]Nc3ccccc23

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
41.13 Ų
CDK 2.12 · 2026-08-19
Molecular weight
284.741 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.88
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 aggregation

    Dataset #16 · 5682-0014