Molecule card · MolClass #21573

3155

3155: 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: 21573
InChIKey: DHQCVPNQHCGBLA-UHFFFAOYSA-N
Canonical SMILES: N#Cc2ccc(NCC(F)(F)c1ccccc1)c(F)c2(CC(=O)NCCONC(N)=N)
Standard InChI: InChI=1S/C20H21F3N6O2/c21-18-15(10-17(30)27-8-9-31-29-19(25)26)13(11-24)6-7-16(18)28-12-20(22,23)14-4-2-1-3-5-14/h1-7,28H,8-10,12H2,(H,27,30)(H4,25,26,29)
Stored Murcko scaffold: c1ccc(cc1)NCCc2ccccc2

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.

2010#20481
3154#21572
3160#21578
4059#22419
4931#23253
COc1ccc(CCNc2ccc(cc2N)C(F)(F)F)cc1OC#154180

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 136.05 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 434.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.832; 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.

Thrombin Molecule Binding
Dataset #14 · 3155