Molecule card · MolClass #22447

4088

4088: 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: 22447
InChIKey: FSVAWWOYUSROJH-LDARSKLUSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)C(NS(=O)(=O)Cc2ccccc2)C(c3ccccc3)c4ccccc4)
Standard InChI: InChI=1S/C34H42N4O4S/c35-29-20-18-25(19-21-29)23-36-33(39)30-17-10-22-38(30)34(40)32(37-43(41,42)24-26-11-4-1-5-12-26)31(27-13-6-2-7-14-27)28-15-8-3-9-16-28/h1-9,11-16,25,29-32,37H,10,17-24,35H2,(H,36,39)/t25?,29?,30-,32?/m0/s1
Stored Murcko scaffold: S(NC([CH]N1CCCC1[CH]NCC2CCCCC2)C(c3ccccc3)c4ccccc4)Cc5ccccc5

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 602.789 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.134; 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 · 4088