Molecule card · MolClass #15321

1976041

1976041: 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: 15321
InChIKey: DSFDHOQALWRIPK-UHFFFAOYSA-N
Canonical SMILES: CN(CCOC(=O)CN2CNc1ccccc1C2(=O))C4=NS(=O)(=O)c3ccccc34
Standard InChI: InChI=1S/C20H18N4O5S/c1-23(19-15-7-3-5-9-17(15)30(27,28)22-19)10-11-29-18(25)12-24-13-21-16-8-4-2-6-14(16)20(24)26/h2-9,13H,10-12H2,1H3
Stored Murcko scaffold: n1sc2ccccc2c1NCCO[CH]CN3C=Nc4ccccc4[CH]3

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: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 101.49 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 426.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.56; 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 · 1976041