Structure of molecule 15853

Molecule card · MolClass #15853

1923169

1923169: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID
15853
InChIKey
BQYNLSLQSKJQFL-DAXSKMNVSA-N
Canonical SMILES
CCC=C(C1C(=O)OC(C)CC1Cl)Cl
Standard InChI
InChI=1S/C10H10Cl2O2/c1-3-4-7(11)9-8(12)5-6(2)14-10(9)13/h4-5H,3H2,1-2H3/b7-4-
Stored Murcko scaffold
O1C=CC=C[CH]1

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
0
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
17.07 Ų
CDK 2.12 · 2026-08-19
Molecular weight
233.091 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.544
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.

  • Auto-fluorescence Prediction

    Dataset #13 · 1923169