Molecule card · MolClass #24551

8004-9336

8004-9336: 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: 8004-9336Compound aggregation · compound_name
MolClass ID: 24551
InChIKey: GRWBPLUKNXSQNC-LKNXVUQUSA-N
Canonical SMILES: CC=1NN(C(=O)C=1(C=NCCO))c2c(F)c(F)c(c(F)c2(F))C(F)(F)F
Standard InChI: InChI=1S/C14H10F7N3O2/c1-5-6(4-22-2-3-25)13(26)24(23-5)12-10(17)8(15)7(14(19,20)21)9(16)11(12)18/h4,23,25H,2-3H2,1H3/b22-4+
Stored Murcko scaffold: c1ccc(cc1)N2[CH]C=CN2

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.

aminopyrine#1227
antipyrine#1229
Ampyrone#1315
Antipyrine, 4-hydroxy#1454
Dipyrone#1798
Isopyrin hydrochloride#1809
885-11-0#3315
5907-38-0#3588
479-92-5#5235
HMDB06240#24185
24836703#36518
24826937#37447
24826793#37555
24827048#37590
856543#38240
14723299#39239
3713732#39960
24829948#40639
14727000#44058
4260429#44261

View all molecules with this scaffold →

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: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 64.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.237 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.627; 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 · 8004-9336