Molecule card · MolClass #17655

1988534

1988534: 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: 17655
InChIKey: LAAYDEIKPWBOLZ-UHFFFAOYSA-N
Canonical SMILES: Cc1ccccc1C(=O)Nc2ccc3NC4CCCN4(C(=O)c3(c2))
Standard InChI: InChI=1S/C19H17N3O2/c1-12-5-2-3-6-14(12)18(23)20-13-8-9-16-15(11-13)19(24)22-10-4-7-17(22)21-16/h2-3,5-6,8-9,11H,4,7,10H2,1H3,(H,20,23)
Stored Murcko scaffold: N=1c2ccc(cc2[CH]N3C1CCC3)N[CH]c4ccccc4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 46.17 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 319.358 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.329; 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 · 1988534