Molecule card · MolClass #15194

1919316

1919316: 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: 15194
InChIKey: IZJSLDTVBGQTCL-UHFFFAOYSA-N
Canonical SMILES: CC1CC(O)C(C(=O)O1)C=3CC(c2cc(ccc2(O))[N+](=O)[O-])SCCN=3
Standard InChI: InChI=1S/C17H16N2O6S/c1-9-6-14(21)16(17(22)25-9)12-8-15(26-5-4-18-12)11-7-10(19(23)24)2-3-13(11)20/h2-3,6-7,15,20-21H,4-5,8H2,1H3
Stored Murcko scaffold: N1=C(C=2[CH]OC=CC2)CC(SCC1)c3ccccc3

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.

1496825#13408
7976777#28651

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 138.33 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 376.385 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.176; 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 · 1919316