Molecule card · MolClass #16852

3033350

3033350: 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: 16852
InChIKey: HXTPNXWRQGDAMN-UHFFFAOYSA-N
Canonical SMILES: CCC3NN(CCCC(=O)N(C)Cc1ccccc1)C(=O)c4cc2occc2n34
Standard InChI: InChI=1S/C22H24N4O3/c1-3-20-23-25(22(28)18-14-19-17(26(18)20)11-13-29-19)12-7-10-21(27)24(2)15-16-8-5-4-6-9-16/h4-6,8-9,11,13-14H,3,7,10,12,15H2,1-2H3
Stored Murcko scaffold: N1=Cn2c(cc3occc32)[CH]N1CCC[CH][N]Cc4ccccc4

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 50.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 392.452 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.566; 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 · 3033350