Structure of molecule 17394

Molecule card · MolClass #17394

1974569

1974569: 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
17394
InChIKey
NJEAKSMUYOWCSM-UHFFFAOYSA-N
Canonical SMILES
Cc1cc(c(C)s1)C2C(C#N)=C(N)N(C=3CCCC(=O)C2=3)c4ccc(cc4Cl)[N+](=O)[O-]
Standard InChI
InChI=1S/C22H19ClN4O3S/c1-11-8-14(12(2)31-11)20-15(10-24)22(25)26(18-4-3-5-19(28)21(18)20)17-7-6-13(27(29)30)9-16(17)23/h6-9,20H,3-5,25H2,1-2H3
Stored Murcko scaffold
s1ccc(c1)C2C=CN(c3ccccc3)C4=C2[CH]CCC4

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
4
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
141.5 Ų
CDK 2.12 · 2026-08-19
Molecular weight
454.931 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.301
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 · 1974569