Structure of molecule 17865

Molecule card · MolClass #17865

1714667

1714667: 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
17865
InChIKey
WXZQJVQCCRZEMA-UHFFFAOYSA-N
Canonical SMILES
CCOC(=O)CSC3NC4c5ccccc5(CC1(CCCC1)C4(C(=O)N3(c2ccc(C)cc2)))
Standard InChI
InChI=1S/C27H28N2O3S/c1-3-32-22(30)17-33-26-28-24-21-9-5-4-8-19(21)16-27(14-6-7-15-27)23(24)25(31)29(26)20-12-10-18(2)11-13-20/h4-5,8-13H,3,6-7,14-17H2,1-2H3
Stored Murcko scaffold
N1=CN([CH]C2=C1c3ccccc3CC24CCCC4)c5ccccc5

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
68.67 Ų
CDK 2.12 · 2026-08-19
Molecular weight
460.59 g/mol
CDK 2.12 · 2026-08-19
XLogP
5.596
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 · 1714667