Molecule card · MolClass #18143

1981766

1981766: 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: 18143
InChIKey: NPGJYUZHGUQRGH-WPWMEQJKSA-N
Canonical SMILES: O=C(NN=Cc1ccc(o1)Sc4nnc(c2ccccc2)n4(c3ccccc3))c5ccccc5[N+](=O)[O-]
Standard InChI: InChI=1S/C26H18N6O4S/c33-25(21-13-7-8-14-22(21)32(34)35)29-27-17-20-15-16-23(36-20)37-26-30-28-24(18-9-3-1-4-10-18)31(26)19-11-5-2-6-12-19/h1-17H,(H,29,33)/b27-17+
Stored Murcko scaffold: n1nc(-c2ccccc2)n(c1Sc3oc(C=NN[CH]c4ccccc4)cc3)-c5ccccc5

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 153.75 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.526 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.171; 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 · 1981766