Structure of molecule 17013

Molecule card · MolClass #17013

2063489

2063489: 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
17013
InChIKey
IXVRQSPMRBIWPG-UHFFFAOYSA-N
Canonical SMILES
Cc1nn(CCC(N)=O)c2nc(cc(c12)C(F)(F)F)c3cccs3
Standard InChI
InChI=1S/C15H13F3N4OS/c1-8-13-9(15(16,17)18)7-10(11-3-2-6-24-11)20-14(13)22(21-8)5-4-12(19)23/h2-3,6-7H,4-5H2,1H3,(H2,19,23)
Stored Murcko scaffold
n1cc2ccc(nc2[nH]1)-c3sccc3

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
2
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
5
CDK 2.12 · 2026-08-19
Topological polar surface area
102.04 Ų
CDK 2.12 · 2026-08-19
Molecular weight
354.352 g/mol
CDK 2.12 · 2026-08-19
XLogP
0.664
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 · 2063489