Molecule card · MolClass #15924

1932836

1932836: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 15924
InChIKey: AHBUSYPDHZWCNO-JLPGSUDCSA-N
Canonical SMILES: O=C(ON=C2CCCc3c1C(=O)N4CCCCCC4(Nc1sc23))c5ccc(cc5)[N+](=O)[O-]
Standard InChI: InChI=1S/C22H20N4O5S/c27-21-18-15-5-4-6-16(24-31-22(28)13-8-10-14(11-9-13)26(29)30)19(15)32-20(18)23-17-7-2-1-3-12-25(17)21/h8-11H,1-7,12H2/b24-16-
Stored Murcko scaffold: N(O[CH]c1ccccc1)=C2c3sc4N=C5N([CH]c4c3CCC2)CCCCC5

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: 127.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 452.485 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.354; 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 · 1932836