Structure of molecule 16817

Molecule card · MolClass #16817

1272038

1272038: 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
16817
InChIKey
ACPJRUQBUWHYJV-UHFFFAOYSA-N
Canonical SMILES
Cc1cccc(c1)NC(=O)CSC=4NC=2CCCC(=O)C=2C(c3ccccc3(C))C=4(C#N)
Standard InChI
InChI=1S/C26H25N3O2S/c1-16-7-5-9-18(13-16)28-23(31)15-32-26-20(14-27)24(19-10-4-3-8-17(19)2)25-21(29-26)11-6-12-22(25)30/h3-5,7-10,13,24,29H,6,11-12,15H2,1-2H3,(H,28,31)
Stored Murcko scaffold
S(C1=CC(c2ccccc2)C=3[CH]CCCC3N1)C[CH]Nc4ccccc4

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
2
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
107.29 Ų
CDK 2.12 · 2026-08-19
Molecular weight
443.563 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.42
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 · 1272038