Molecule card · MolClass #13769

3093747

3093747: 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: 13769
InChIKey: DHFSLJYXSQQCSI-UHFFFAOYSA-N
Canonical SMILES: OC(CCc1ccccc1)C4C=CC2C(=O)NC(=O)C2N4(Nc3ccccn3)
Standard InChI: InChI=1S/C21H22N4O3/c26-17(12-9-14-6-2-1-3-7-14)16-11-10-15-19(21(28)23-20(15)27)25(16)24-18-8-4-5-13-22-18/h1-8,10-11,13,15-17,19,26H,9,12H2,(H,22,24)(H,23,27,28)
Stored Murcko scaffold: n1ccccc1NN2C(C=CC3[CH]N[CH]C23)CCCc4ccccc4

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: 6; 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: 2.052; 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 · 3093747