Molecule card · MolClass #23402

973

973: 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: 23402
InChIKey: VTYFRTLPEJNIRF-UHFFFAOYSA-N
Canonical SMILES: CC4=CC=C(NS(=O)(=O)Cc1cccc(c1)C(F)(F)F)C(=O)N4(CC(=O)NC2CCc3nc(N)sc3(C2))
Standard InChI: InChI=1S/C23H24F3N5O4S2/c1-13-5-7-18(30-37(34,35)12-14-3-2-4-15(9-14)23(24,25)26)21(33)31(13)11-20(32)28-16-6-8-17-19(10-16)36-22(27)29-17/h2-5,7,9,16,30H,6,8,10-12H2,1H3,(H2,27,29)(H,28,32)
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
991#20496
3208#21623
3248#21662
3998#22363
4848#23174

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: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 171.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.596 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.591; 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 · 973