Structure of molecule 17821

Molecule card · MolClass #17821

1978457

1978457: 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

MolClass ID
17821
InChIKey
QRSKNWHIVFNZND-WCIBSUBMSA-N
Canonical SMILES
CCC(=O)N=C3NC(=O)C(=Cc1cc2OCOc2(cc1Br))S3
Standard InChI
InChI=1S/C14H11BrN2O4S/c1-2-12(18)16-14-17-13(19)11(22-14)4-7-3-9-10(5-8(7)15)21-6-20-9/h3-5H,2,6H2,1H3,(H,16,17,18,19)/b11-4-
Stored Murcko scaffold
O1c2ccc(C=C3S[CH]N[CH]3)cc2OC1

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
3
CDK 2.12 · 2026-08-19
Topological polar surface area
102.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
383.218 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.051
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 · 1978457