Molecule card · MolClass #18113

1949005

1949005: 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: 18113
InChIKey: QWVLTYHZGVVMPD-UHFFFAOYSA-N
Canonical SMILES: O=C(Nc1ncc([N+](=O)[O-])s1)c3ccc4C(=O)N(CC2CCCO2)C(=O)c4(c3)
Standard InChI: InChI=1S/C17H14N4O6S/c22-14(19-17-18-7-13(28-17)21(25)26)9-3-4-11-12(6-9)16(24)20(15(11)23)8-10-2-1-5-27-10/h3-4,6-7,10H,1-2,5,8H2,(H,18,19,22)
Stored Murcko scaffold: n1ccsc1N[CH]c2ccc3cn(cc3c2)CC4OCCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 159.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 402.383 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.217; 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 · 1949005