Structure of molecule 24548

Molecule card · MolClass #24548

6173-0254

6173-0254: 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

Imported compound names
6173-0254Compound aggregation · compound_name
MolClass ID
24548
InChIKey
KFRPDDQZFMBOHB-UHFFFAOYSA-N
Canonical SMILES
CN4C(=O)C=3C(c1ccc(cc1)C(F)(F)F)C=5C(=O)c2ccccc2C=5(NC=3N(C)C4(=O))
Standard InChI
InChI=1S/C23H16F3N3O3/c1-28-20-17(21(31)29(2)22(28)32)15(11-7-9-12(10-8-11)23(24,25)26)16-18(27-20)13-5-3-4-6-14(13)19(16)30/h3-10,15,27H,1-2H3
Stored Murcko scaffold
n1cnc2NC=3c4ccccc4[CH]C3C(c5ccccc5)c2c1

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
6
CDK 2.12 · 2026-08-19
Hydrogen bond donors
1
CDK 2.12 · 2026-08-19
Rotatable bonds
2
CDK 2.12 · 2026-08-19
Topological polar surface area
69.72 Ų
CDK 2.12 · 2026-08-19
Molecular weight
439.388 g/mol
CDK 2.12 · 2026-08-19
XLogP
3.856
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.

  • Compound aggregation

    Dataset #16 · 6173-0254