Molecule card · MolClass #17046

1988815

1988815: 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: 17046
InChIKey: WLCNTJZFCBVJGO-UHFFFAOYSA-N
Canonical SMILES: Cc2nn(C(C)C(=O)NCCc1ccccc1)c3ccccc23
Standard InChI: InChI=1S/C19H21N3O/c1-14-17-10-6-7-11-18(17)22(21-14)15(2)19(23)20-13-12-16-8-4-3-5-9-16/h3-11,15H,12-13H2,1-2H3,(H,20,23)
Stored Murcko scaffold: n1cc2ccccc2n1C[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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.92 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 307.39 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.409; 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 · 1988815