Molecule card · MolClass #18262

3043191

3043191: 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: 18262
InChIKey: UCAURHBRKBZQOA-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2CCN(c1ccccc1)C(=O)C2(=O))NCCc3ccccc3
Standard InChI: InChI=1S/C20H19N3O3/c24-18(21-12-11-16-7-3-1-4-8-16)15-22-13-14-23(20(26)19(22)25)17-9-5-2-6-10-17/h1-10,13-14H,11-12,15H2,(H,21,24)
Stored Murcko scaffold: c1ccc(cc1)N2C=CN([CH][CH]2)C[CH]NCCc3ccccc3

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: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 63.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 349.384 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.972; 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 · 3043191