Molecule card · MolClass #13660

1339965

1339965: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13660
InChIKey: KONOXFUQDWNAQM-UHFFFAOYSA-N
Canonical SMILES: CCOC(=O)c2c(N)n(CCCO)c1Nc3ccccc3(Nc12)
Standard InChI: InChI=1S/C16H18N4O3/c1-2-23-16(22)12-13-15(20(14(12)17)8-5-9-21)19-11-7-4-3-6-10(11)18-13/h3-4,6-7,21H,2,5,8-9,17H2,1H3
Stored Murcko scaffold: n1c2ccccc2nc3[nH]ccc13

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.

663108#10893
662388#10909
860647#52371

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 103.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 314.34 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.168; 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.

Xenopus Actin Polymerization
Dataset #12 · 1339965
Auto-fluorescence Prediction
Dataset #13 · 1339965