Molecule card · MolClass #18496

1533324

1533324: 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: 18496
InChIKey: PIEZTIFHVKMTKT-UHFFFAOYSA-N
Canonical SMILES: CC(=C)c1cccc(c1)C(C)(C)NC(=O)N2CCCC(C2)C(N)=O
Standard InChI: InChI=1S/C19H27N3O2/c1-13(2)14-7-5-9-16(11-14)19(3,4)21-18(24)22-10-6-8-15(12-22)17(20)23/h5,7,9,11,15H,1,6,8,10,12H2,2-4H3,(H2,20,23)(H,21,24)
Stored Murcko scaffold: c1ccc(cc1)CN[CH]N2CCCCC2

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: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 75.43 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 329.437 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.318; 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 · 1533324