Structure of molecule 16861

Molecule card · MolClass #16861

1518233

1518233: 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
16861
InChIKey
WGAIMTSNIBXJOK-UHFFFAOYSA-N
Canonical SMILES
COC(=O)c4c1CCC(C)Cc1sc4(NC(=O)c3c(C)onc3(c2ccccc2))
Standard InChI
InChI=1S/C22H22N2O4S/c1-12-9-10-15-16(11-12)29-21(18(15)22(26)27-3)23-20(25)17-13(2)28-24-19(17)14-7-5-4-6-8-14/h4-8,12H,9-11H2,1-3H3,(H,23,25)
Stored Murcko scaffold
n1occ([CH]Nc2sc3c(c2)CCCC3)c1-c4ccccc4

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
6
CDK 2.12 · 2026-08-19
Topological polar surface area
109.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
410.488 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.531
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 · 1518233