Molecule card · MolClass #17462

1173746

1173746: 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: 17462
InChIKey: NLUMALRDFQBAAL-UHFFFAOYSA-N
Canonical SMILES: CC5CCCCN5(Cc2c(O)ccc1CC(C(=O)Oc12)c4nc3ccccc3s4)
Standard InChI: InChI=1S/C23H22N2O3S/c1-14-6-4-5-11-25(14)13-17-19(26)10-9-15-12-16(23(27)28-21(15)17)22-24-18-7-2-3-8-20(18)29-22/h2-3,7-10,12,14,26H,4-6,11,13H2,1H3
Stored Murcko scaffold: n1c(sc2ccccc12)C=3[CH]Oc4c(cccc4CN5CCCCC5)C3

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.

26664209#33387
17512904#39178

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; 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: 81.67 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 406.499 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.311; 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 · 1173746