Structure of molecule 15389

Molecule card · MolClass #15389

1908180

1908180: 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
15389
InChIKey
KQMJNQNYEGJLBG-UHFFFAOYSA-N
Canonical SMILES
C=CCn1c(nnc1S)C3CCC(=O)N(Cc2cccc(c2)C(F)(F)F)C3
Standard InChI
InChI=1S/C18H15F3N4OS/c1-2-8-25-16(22-23-17(25)27)13-6-7-15(26)24(11-13)10-12-4-3-5-14(9-12)18(19,20)21/h2-7,9,11H,1,8,10H2,(H,23,27)
Stored Murcko scaffold
n1nc([nH]c1)C=2C=C[CH]N(C2)Cc3ccccc3

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
0
CDK 2.12 · 2026-08-19
Rotatable bonds
6
CDK 2.12 · 2026-08-19
Topological polar surface area
86.58 Ų
CDK 2.12 · 2026-08-19
Molecular weight
392.4 g/mol
CDK 2.12 · 2026-08-19
XLogP
4.38
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 · 1908180