Molecule card · MolClass #17439

1618733

1618733: 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: 17439
InChIKey: NQCWAYRIOONBRD-UHFFFAOYSA-N
Canonical SMILES: O=C2Oc6ccc1ccccc1c6(CC2C=4CSc5nnc(c3ccccc3)n5(N=4))
Standard InChI: InChI=1S/C23H14N4O2S/c28-22-18(12-17-16-9-5-4-6-14(16)10-11-20(17)29-22)19-13-30-23-25-24-21(27(23)26-19)15-7-2-1-3-8-15/h1-12H,13H2
Stored Murcko scaffold: n1nc(-c2ccccc2)n3N=C(C=4[CH]Oc5ccc6ccccc6c5C4)CSc13

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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 85.44 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 410.45 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.351; 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 · 1618733