Molecule card · MolClass #13764

3093660

3093660: 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: 13764
InChIKey: NEHDZJNQHLFFEI-UHFFFAOYSA-N
Canonical SMILES: CC(c1ccccc1)C(O)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C21H22N4O3/c1-13(14-7-3-2-4-8-14)19(26)16-11-10-15-18(21(28)23-20(15)27)25(16)24-17-9-5-6-12-22-17/h2-13,15-16,18-19,26H,1H3,(H,22,24)(H,23,27,28)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CCc4ccccc4

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 94.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.987; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 3093660