Molecule card · MolClass #16910

1934022

1934022: 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: 16910
InChIKey: BZJOZCUOTISQEA-UHFFFAOYSA-N
Canonical SMILES: Oc1cc2OC(=O)C(Cc2(cc1[N+](=O)[O-]))c3csc(n3)c4ccc(cc4)Cl
Standard InChI: InChI=1S/C18H9ClN2O5S/c19-11-3-1-9(2-4-11)17-20-13(8-27-17)12-5-10-6-14(21(24)25)15(22)7-16(10)26-18(12)23/h1-8,22H
Stored Murcko scaffold: n1c(scc1C=2[CH]Oc3ccccc3C2)-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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 121.57 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 400.794 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.859; 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 · 1934022