Molecule card · MolClass #17348

1970572

1970572: 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: 17348
InChIKey: OUEJPOQGUWLYJM-GZTJUZNOSA-N
Canonical SMILES: N#CC(=Cc1ccccc1[N+](=O)[O-])c2nc(cs2)C5Cc4c(ccc3ccccc34)OC5(=O)
Standard InChI: InChI=1S/C25H13N3O4S/c26-13-17(11-16-6-2-4-8-22(16)28(30)31)24-27-21(14-33-24)20-12-19-18-7-3-1-5-15(18)9-10-23(19)32-25(20)29/h1-12,14H/b17-11+
Stored Murcko scaffold: n1c(scc1C=2[CH]Oc3ccc4ccccc4c3C2)C=Cc5ccccc5

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.13 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 451.455 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.768; 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 · 1970572