Molecule card · MolClass #18480

1927664

1927664: 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: 18480
InChIKey: ZDXRPVOWOQVGCD-NTCAYCPXSA-N
Canonical SMILES: CCN3C(=O)C(=CNCCc1ccc(O)c(O)c1)c2ccccc23
Standard InChI: InChI=1S/C19H20N2O3/c1-2-21-16-6-4-3-5-14(16)15(19(21)24)12-20-10-9-13-7-8-17(22)18(23)11-13/h3-8,11-12,20,22-23H,2,9-10H2,1H3/b15-12+
Stored Murcko scaffold: [N]1[CH]C(=CNCCc2ccccc2)c3ccccc13

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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 72.8 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 324.374 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.828; 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 · 1927664