Molecule card · MolClass #16153

1948285

1948285: 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: 16153
InChIKey: VFZRDMUFNQTSBQ-UHFFFAOYSA-N
Canonical SMILES: O=C2C=C(CC(c1cccs1)C2n3cnc(c3)[N+](=O)[O-])c4cccs4
Standard InChI: InChI=1S/C17H13N3O3S2/c21-13-8-11(14-3-1-5-24-14)7-12(15-4-2-6-25-15)17(13)19-9-16(18-10-19)20(22)23/h1-6,8-10,12,17H,7H2
Stored Murcko scaffold: n1ccn(c1)C2[CH]C=C(c3sccc3)CC2c4sccc4

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: 1; 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: 134.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.436 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.375; 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 · 1948285