Molecule card · MolClass #16482

3021024

3021024: 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: 16482
InChIKey: JDXKSYFSSITHDY-SSDVNMTOSA-N
Canonical SMILES: COc2ccc3c(C)nc(NC(=N)N=C(C)c1ccccc1(C(=O)O))nc3(c2)
Standard InChI: InChI=1S/C20H19N5O3/c1-11(14-6-4-5-7-16(14)18(26)27)22-19(21)25-20-23-12(2)15-9-8-13(28-3)10-17(15)24-20/h4-10H,1-3H3,(H,26,27)(H2,21,23,24,25)/b22-11+
Stored Murcko scaffold: N([CH]Nc1ncc2ccccc2n1)=Cc3ccccc3

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.55 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 377.397 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.746; 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 · 3021024