Structure of molecule 18346

Molecule card · MolClass #18346

1701939

1701939: 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
18346
InChIKey
LRBROLUCYAUOSF-UHFFFAOYSA-N
Canonical SMILES
CC4(C)(CC2(CC(Oc1cc(O)ccc12)c3ccccc3)(NC(N4)=S))
Standard InChI
InChI=1S/C20H22N2O2S/c1-19(2)12-20(22-18(25)21-19)11-17(13-6-4-3-5-7-13)24-16-10-14(23)8-9-15(16)20/h3-10,17,23H,11-12H2,1-2H3,(H2,21,22,25)
Stored Murcko scaffold
O1c2ccccc2C3(N[CH]NCC3)CC1c4ccccc4

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
3
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
1
CDK 2.12 · 2026-08-19
Topological polar surface area
85.61 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.468 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.634
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 · 1701939