Molecule card · MolClass #17540

1919290

1919290: 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: 17540
InChIKey: SSHPIZSNWDKCKY-QGMBQPNBSA-N
Canonical SMILES: COc3cc(C=Nc1cccc2C(=O)NNC(=O)c12)c(cc3(OC))[N+](=O)[O-]
Standard InChI: InChI=1S/C17H12N4O6/c1-26-13-6-9(12(21(24)25)7-14(13)27-2)8-18-11-5-3-4-10-15(11)17(23)20-19-16(10)22/h3-8H,1-2H3/b18-8+
Stored Murcko scaffold: n1ncc2c(N=Cc3ccccc3)cccc2c1

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 108.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 368.301 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.067; 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 · 1919290