Molecule card · MolClass #17514

1983353

1983353: 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: 17514
InChIKey: NXQSVDJNBGAONO-HYARGMPZSA-N
Canonical SMILES: O=C(Nc1ccccc1)Nc3nc(cn3(N=Cc2ccccc2))c4ccco4
Standard InChI: InChI=1S/C21H17N5O2/c27-21(23-17-10-5-2-6-11-17)25-20-24-18(19-12-7-13-28-19)15-26(20)22-14-16-8-3-1-4-9-16/h1-15H,(H2,23,24,25,27)/b22-14+
Stored Murcko scaffold: N(=Cc1ccccc1)n2cc(nc2N[CH]Nc3ccccc3)-c4occc4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 84.45 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 371.393 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.3; 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 · 1983353