Molecule card · MolClass #17533

1425995

1425995: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17533
InChIKey: QKVYMKSSFTYUSX-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1(F))NC(=O)Cn3c4ccccc4(nc3(c2nonc2(N)))
Standard InChI: InChI=1S/C18H15FN6O2/c1-10-6-7-11(8-12(10)19)21-15(26)9-25-14-5-3-2-4-13(14)22-18(25)16-17(20)24-27-23-16/h2-8H,9H2,1H3,(H2,20,24)(H,21,26)
Stored Murcko scaffold: n1onc(c1)-c2nc3ccccc3n2C[CH]Nc4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 111.86 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 366.35 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.197; 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 · 1425995