Molecule card · MolClass #19943

1455

1455: 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: 19943
InChIKey: MTMMPPOKSPMIEC-VWLOTQADSA-N
Canonical SMILES: NNC(=N)c1ccc(cc1)CC(NS(=O)(=O)c2ccc3ccccc3(c2))C(=O)N(CCO)C4CCCC4
Standard InChI: InChI=1S/C27H33N5O4S/c28-26(30-29)21-11-9-19(10-12-21)17-25(27(34)32(15-16-33)23-7-3-4-8-23)31-37(35,36)24-14-13-20-5-1-2-6-22(20)18-24/h1-2,5-6,9-14,18,23,25,31,33H,3-4,7-8,15-17,29H2,(H2,28,30)/t25-/m0/s1
Stored Murcko scaffold: [N]([CH]C(NSc1ccc2ccccc2c1)Cc3ccccc3)C4CCCC4

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.

9#18720
690#19200
710#19220
15#19397
1453#19941
1456#19944
2113#20580
2413#20861
2776#21204
2848#21272
3269#21682
3785#22160
3844#22217
4294#22645
4331#22681

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; 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: 156.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.649 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.153; 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 · 1455