Molecule card · MolClass #16938

1986709

1986709: 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: 16938
InChIKey: YSYQYRCNOGURQW-UHFFFAOYSA-N
Canonical SMILES: CN(CCC1CCCCN1)C(=O)c4cc3C(=O)Oc2ccccc2c3s4
Standard InChI: InChI=1S/C20H16N2O3S/c1-22(11-9-13-6-4-5-10-21-13)19(23)17-12-15-18(26-17)14-7-2-3-8-16(14)25-20(15)24/h2-8,10,12H,9,11H2,1H3
Stored Murcko scaffold: n1ccccc1CC[N][CH]c2sc-3c([CH]Oc4ccccc43)c2

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: 3; 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: 78.51 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 364.419 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.478; 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 · 1986709