Molecule card · MolClass #16775

1921863

1921863: 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: 16775
InChIKey: RZARDRBEIUYJTC-UHFFFAOYSA-N
Canonical SMILES: CC(NNC2Nc1ccccc1c3ccccc23)=C4C(=O)CC(C)(C)CC4(=O)
Standard InChI: InChI=1S/C23H23N3O2/c1-14(21-19(27)12-23(2,3)13-20(21)28)25-26-22-17-10-5-4-8-15(17)16-9-6-7-11-18(16)24-22/h4-11,25H,12-13H2,1-3H3,(H,24,26)
Stored Murcko scaffold: n1c2ccccc2c3ccccc3c1NNC=C4[CH]CCC[CH]4

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: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 71.09 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 373.448 g/mol; CDK 2.12 · 2026-08-19
XLogP: 6.145; 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 · 1921863