Molecule card · MolClass #15797

1915532

1915532: 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: 15797
InChIKey: KWTZGUGIUBVVCP-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c1CCCn1c3c(ncnc23)NCc4ccccc4
Standard InChI: InChI=1S/C19H20N4O2/c1-2-25-19(24)15-14-9-6-10-23(14)17-16(15)21-12-22-18(17)20-11-13-7-4-3-5-8-13/h3-5,7-8,12H,2,6,9-11H2,1H3,(H,20,21,22)
Stored Murcko scaffold: n1cnc(NCc2ccccc2)c3c1cc4n3CCC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 69.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 336.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.486; 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 · 1915532