Molecule card · MolClass #16845

1452150

1452150: 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: 16845
InChIKey: GLNZGTSMPQGYAX-UHFFFAOYSA-N
Canonical SMILES: COc1ccc(cc1)N3C(=O)c2c(ccs2)NC3SCC(=O)c4ccc(O)c(O)c4
Standard InChI: InChI=1S/C21H16N2O5S2/c1-28-14-5-3-13(4-6-14)23-20(27)19-15(8-9-29-19)22-21(23)30-11-18(26)12-2-7-16(24)17(25)10-12/h2-10,24-25H,11H2,1H3
Stored Murcko scaffold: N1=C(SC[CH]c2ccccc2)N([CH]c3sccc13)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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 137.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 440.495 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.892; 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 · 1452150