Molecule card · MolClass #16471

1118385

1118385: 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: 16471
InChIKey: BNDKTZVLBGNBIY-UHFFFAOYSA-N
Canonical SMILES: CC5C(Nc3ncnc2c3(cnn2(c1ccccc1)))C(=O)N(c4ccccc4)N5(C)
Standard InChI: InChI=1S/C22H19N7O/c1-15-19(22(30)29(27(15)2)17-11-7-4-8-12-17)26-20-18-13-25-28(21(18)24-14-23-20)16-9-5-3-6-10-16/h3-14H,1-2H3,(H,23,24,26)
Stored Murcko scaffold: n1cnc2c(cnn2-c3ccccc3)c1NC4=CNN([CH]4)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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 397.433 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.181; 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 · 1118385