Molecule card · MolClass #13763

3093659

3093659: 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: 13763
InChIKey: WSUJAUVUUCNWCC-UHFFFAOYSA-N
Canonical SMILES: CCCCC(CC)C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2)
Standard InChI: InChI=1S/C20H28N4O3/c1-3-5-8-13(4-2)18(25)15-11-10-14-17(20(27)22-19(14)26)24(15)23-16-9-6-7-12-21-16/h6-7,9-15,17-18,25H,3-5,8H2,1-2H3,(H,21,23)(H,22,26,27)
Stored Murcko scaffold: n1ccccc1NN2CC=CC3[CH]N[CH]C23

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.

3001159#13750
3000229#13760
3000145#13770

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 372.462 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.18; 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 · 3093659