Molecule card · MolClass #18339

1988692

1988692: 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: 18339
InChIKey: YZOHVDSVWWUENU-UHFFFAOYSA-N
Canonical SMILES: COC(=O)c4cc1c(ccs1)n4(CC(=O)N3CCCc2ccccc23)
Standard InChI: InChI=1S/C19H18N2O3S/c1-24-19(23)16-11-17-15(8-10-25-17)21(16)12-18(22)20-9-4-6-13-5-2-3-7-14(13)20/h2-3,5,7-8,10-11H,4,6,9,12H2,1H3
Stored Murcko scaffold: s1ccc2c1ccn2C[CH]N3c4ccccc4CCC3

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 79.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.425 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.386; 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 · 1988692