Molecule card · MolClass #15258

1940119

1940119: 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: 15258
InChIKey: FQIYYSZTCOPQRZ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)n3ncc2c(ncnc23)N4CCN(CC4)C6c7ccccc7(c5ccccc56)
Standard InChI: InChI=1S/C28H24N6/c1-2-8-20(9-3-1)34-28-25(18-31-34)27(29-19-30-28)33-16-14-32(15-17-33)26-23-12-6-4-10-21(23)22-11-5-7-13-24(22)26/h1-13,18-19,26H,14-17H2
Stored Murcko scaffold: n1cnc(c2cnn(-c3ccccc3)c12)N4CCN(CC4)C5c6ccccc6-c7ccccc75

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: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 444.531 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.355; 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 · 1940119