Structure of molecule 14422

Molecule card · MolClass #14422

3189537

3189537: 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
14422
InChIKey
LSXZADPJFAZURE-UHFFFAOYSA-N
Canonical SMILES
CN1C(=O)C3C(C1(=O))C5C=C(c2ccc(CO)cc2)C3C(c4cccs4)N5(C)
Standard InChI
InChI=1S/C22H22N2O3S/c1-23-15-10-14(13-7-5-12(11-25)6-8-13)17(20(23)16-4-3-9-28-16)19-18(15)21(26)24(2)22(19)27/h3-10,15,17-20,25H,11H2,1-2H3
Stored Murcko scaffold
[N]1[CH]C2C3C=C(c4ccccc4)C(C2[CH]1)C(N3)c5sccc5

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
5
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
89.09 Ų
CDK 2.12 · 2026-08-19
Molecular weight
394.489 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.705
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 · 3189537