Molecule card · MolClass #15834

1938534

1938534: 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: 15834
InChIKey: MPLRDWFHBMREIX-UHFFFAOYSA-N
Canonical SMILES: O=C(CSc2nnnn2(c1ccccc1))Nc3cc4OCCOc4(cc3Br)
Standard InChI: InChI=1S/C17H14BrN5O3S/c18-12-8-14-15(26-7-6-25-14)9-13(12)19-16(24)10-27-17-20-21-22-23(17)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H,19,24)
Stored Murcko scaffold: n1nc(SC[CH]Nc2ccc3OCCOc3c2)n(n1)-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: 2; 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: 116.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 448.295 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.044; 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 · 1938534