Molecule card · MolClass #17563

1938468

1938468: 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: 17563
InChIKey: TVXGCPGXKFMMAQ-JAIQZWGSSA-N
Canonical SMILES: COc3ccc(C=NNC(=O)c2c(C)nc1cc(C)ccn12)c(c3)OC
Standard InChI: InChI=1S/C19H20N4O3/c1-12-7-8-23-17(9-12)21-13(2)18(23)19(24)22-20-11-14-5-6-15(25-3)10-16(14)26-4/h5-11H,1-4H3,(H,22,24)/b20-11-
Stored Murcko scaffold: N(=Cc1ccccc1)N[CH]c2cnc3ccccn32

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.

24814883#31875
Cc1nc2C=CC(Br)=Cn2c1C(=O)NN=Cc1cccc(OCC=C)c1#152307
CCOc1ccc(cc1)C=NNC(=O)c1n2C=CC(C)=Cc2nc1C#153338

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.22 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 352.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.247; 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 · 1938468