Molecule card · MolClass #24739

5519-0618

5519-0618: 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

Imported compound names: 5519-0618Compound aggregation · compound_name
MolClass ID: 24739
InChIKey: MKRVXBSKMQGFCA-UHFFFAOYSA-N
Canonical SMILES: CC(C)n3c(NCc1ccccc1(O))nc2ccccc23
Standard InChI: InChI=1S/C17H19N3O/c1-12(2)20-15-9-5-4-8-14(15)19-17(20)18-11-13-7-3-6-10-16(13)21/h3-10,12,21H,11H2,1-2H3,(H,18,19)
Stored Murcko scaffold: n1c2ccccc2[nH]c1NCc3ccccc3

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.

845268#31255
4259462#52074
860549#52372

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: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.08 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.946; 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.

Compound aggregation
Dataset #16 · 5519-0618