Molecule card · MolClass #17522

3123409

3123409: 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: 17522
InChIKey: BNYBDZAGQFQRPF-UHFFFAOYSA-N
Canonical SMILES: CN4C(=O)c2cc(C(=O)NCCc1ccc(cc1)Cl)n(C)c2c3ccccc34
Standard InChI: InChI=1S/C22H20ClN3O2/c1-25-19(21(27)24-12-11-14-7-9-15(23)10-8-14)13-17-20(25)16-5-3-4-6-18(16)26(2)22(17)28/h3-10,13H,11-12H2,1-2H3,(H,24,27)
Stored Murcko scaffold: c1ccc(cc1)CCN[CH]c2cc3[CH]Nc4ccccc4-c3[nH]2

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 51.1 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 393.867 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.839; 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 · 3123409