Molecule card · MolClass #21020

2588

2588: 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: 21020
InChIKey: FTIYOMFLKBWGLH-WRTAMHFCSA-N
Canonical SMILES: NC1CCC(CC1)C(NC(=O)C3CCC2CN(CC(=O)N23)S(=O)(=O)Cc4ccccc4)C(=O)C(=O)NCC(=O)O
Standard InChI: InChI=1S/C26H35N5O8S/c27-18-8-6-17(7-9-18)23(24(35)26(37)28-12-22(33)34)29-25(36)20-11-10-19-13-30(14-21(32)31(19)20)40(38,39)15-16-4-2-1-3-5-16/h1-5,17-20,23H,6-15,27H2,(H,28,37)(H,29,36)(H,33,34)/t17?,18?,19-,20-,23-/m0/s1
Stored Murcko scaffold: S(N1C[CH]N2C([CH]NCC3CCCCC3)CCC2C1)Cc4ccccc4

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.

954#19443
983#19472
2514#20955
2574#21007
3254#21668
3991#22356
4967#23287

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 13; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 204.66 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 577.652 g/mol; CDK 2.12 · 2026-08-19
XLogP: -3.116; 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 · 2588