Molecule card · MolClass #18422

1977163

1977163: 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: 18422
InChIKey: OZEOXSLYMDLCBD-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(ccc1[N+](=O)[O-])C(=O)OCCC2CCCCN2C4=NS(=O)(=O)c3ccccc34
Standard InChI: InChI=1S/C22H23N3O6S/c1-15-14-16(9-10-19(15)25(27)28)22(26)31-13-11-17-6-4-5-12-24(17)21-18-7-2-3-8-20(18)32(29,30)23-21/h2-3,7-10,14,17H,4-6,11-13H2,1H3
Stored Murcko scaffold: n1sc2ccccc2c1N3CCCCC3CCO[CH]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: 6; 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: 127.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 457.501 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.629; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1977163