Molecule card · MolClass #16901

1909165

1909165: 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: 16901
InChIKey: OIRWDROHFLLAJA-BQYQJAHWSA-N
Canonical SMILES: COc1ccc(cc1)NC=CC(=O)c3noc(C)c3(C(=O)Nc2nccs2)
Standard InChI: InChI=1S/C18H16N4O4S/c1-11-15(17(24)21-18-20-9-10-27-18)16(22-26-11)14(23)7-8-19-12-3-5-13(25-2)6-4-12/h3-10,19H,1-2H3,(H,20,21,24)/b8-7+
Stored Murcko scaffold: n1occ([CH]Nc2nccs2)c1[CH]C=CNc3ccccc3

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 134.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.411 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.413; 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 · 1909165