Molecule card · MolClass #20496

991

991: 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: 20496
InChIKey: JPFOGIQFWWYPMU-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1ccc(F)cc1)C(=O)N4(CC(=O)NC2CCc3nc(N)sc3(C2))
Standard InChI: InChI=1S/C22H24FN5O4S2/c1-13-2-8-18(27-34(31,32)12-14-3-5-15(23)6-4-14)21(30)28(13)11-20(29)25-16-7-9-17-19(10-16)33-22(24)26-17/h2-6,8,16,27H,7,9-12H2,1H3,(H2,24,26)(H,25,29)
Stored Murcko scaffold: n1csc2c1CCC(N[CH]CN3C=CC=C([CH]3)NSCc4ccccc4)C2

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.

967#19462
978#19467
999#19807
3208#21623
3248#21662
3998#22363
4848#23174
973#23402

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 505.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.827; 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.

Thrombin Molecule Binding
Dataset #14 · 991