Molecule card · MolClass #17297

1613693

1613693: 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: 17297
InChIKey: ITHRMVSNVPHPCR-UHFFFAOYSA-N
Canonical SMILES: C#CCN3C(=O)C1(OCCO1)c2ccccc23
Standard InChI: InChI=1S/C13H11NO3/c1-2-7-14-11-6-4-3-5-10(11)13(12(14)15)16-8-9-17-13/h1,3-6H,7-9H2
Stored Murcko scaffold: [N]1[CH]C2(OCCO2)c3ccccc13

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.

47195744#26842
4252149#39350
847504#39884
4248853#40147
849216#41332
O=C1N(CCC#N)c2ccccc2C21OCCO2#154776

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 38.77 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 229.232 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.549; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Auto-fluorescence Prediction
Dataset #13 · 1613693