Molecule card · MolClass #18011

1976225

1976225: 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: 18011
InChIKey: BGBNPGUKZZGPMX-UHFFFAOYSA-N
Canonical SMILES: Cn2c(CNC(=O)c1cccc(F)c1)nnc2SCC(=O)N4N=C(CC4(c3ccc(F)cc3))c5ccc(cc5)Br
Standard InChI: InChI=1S/C28H23BrF2N6O2S/c1-36-25(15-32-27(39)19-3-2-4-22(31)13-19)33-34-28(36)40-16-26(38)37-24(18-7-11-21(30)12-8-18)14-23(35-37)17-5-9-20(29)10-6-17/h2-13,24H,14-16H2,1H3,(H,32,39)
Stored Murcko scaffold: n1nc([nH]c1SC[CH]N2N=C(c3ccccc3)CC2c4ccccc4)CN[CH]c5ccccc5

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.78 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 625.489 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.064; 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.

Auto-fluorescence Prediction
Dataset #13 · 1976225