Molecule card · MolClass #13770

3000145

3000145: 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: 13770
InChIKey: XFWGLNLPKJZLAR-FYWRMAATSA-N
Canonical SMILES: CC(C)=CCCC(C)=CC(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2)
Standard InChI: InChI=1S/C22H28N4O3/c1-14(2)7-6-8-15(3)13-18(27)17-11-10-16-20(22(29)24-21(16)28)26(17)25-19-9-4-5-12-23-19/h4-5,7,9-13,16-18,20,27H,6,8H2,1-3H3,(H,23,25)(H,24,28,29)/b15-13+
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
3093659#13763

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: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 396.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.915; 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 · 3000145