Molecule card · MolClass #13760

3000229

3000229: 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: 13760
InChIKey: QEGNPTVODXQZJC-UHFFFAOYSA-N
Canonical SMILES: CCC(CC)C(O)C3C=CC1C(=O)NC(=O)C1N3(Nc2ccccn2)
Standard InChI: InChI=1S/C18H24N4O3/c1-3-11(4-2)16(23)13-9-8-12-15(18(25)20-17(12)24)22(13)21-14-7-5-6-10-19-14/h5-13,15-16,23H,3-4H2,1-2H3,(H,19,21)(H,20,24,25)
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
3093659#13763
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: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 344.409 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.042; 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 · 3000229