Molecule card · MolClass #17457

1975827

1975827: 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: 17457
InChIKey: PYANXPRTNYHHQF-LNQQGFPESA-N
Canonical SMILES: CN(C)N4C(=O)C(=Cc1cc2OCOc2(cc1[N+](=O)[O-]))SC4(=Nc3ccccc3)
Standard InChI: InChI=1S/C19H16N4O5S/c1-21(2)22-18(24)17(29-19(22)20-13-6-4-3-5-7-13)9-12-8-15-16(28-11-27-15)10-14(12)23(25)26/h3-10H,11H2,1-2H3/b17-9+,20-19-
Stored Murcko scaffold: [N]1[CH]C(SC1=Nc2ccccc2)=Cc3ccc4OCOc4c3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 122.81 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 412.421 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.592; 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 · 1975827