Molecule card · MolClass #15898

1939610

1939610: 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: 15898
InChIKey: VNHLHHSLPGMIHM-CSKARUKUSA-N
Canonical SMILES: CCCCSc2nnc3c4ccccc4(NC(C=Cc1ccc(o1)[N+](=O)[O-])Oc3(n2))
Standard InChI: InChI=1S/C20H19N5O4S/c1-2-3-12-30-20-22-19-18(23-24-20)14-6-4-5-7-15(14)21-16(29-19)10-8-13-9-11-17(28-13)25(26)27/h4-11,16,21H,2-3,12H2,1H3/b10-8+
Stored Murcko scaffold: n1nc-2c(nc1)OC(C=Cc3occc3)Nc4ccccc24

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 141.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 425.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.41; 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 · 1939610