Molecule card · MolClass #22115

3729

3729: 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: 22115
InChIKey: RMYIJADBJGXIMY-ZWKOTPCHSA-N
Canonical SMILES: N=C(N)c1ccc(cc1)CNC(=O)C3CCCN3(C(=O)C(N)C2CCCCC2)
Standard InChI: InChI=1S/C21H31N5O2/c22-18(15-5-2-1-3-6-15)21(28)26-12-4-7-17(26)20(27)25-13-14-8-10-16(11-9-14)19(23)24/h8-11,15,17-18H,1-7,12-13,22H2,(H3,23,24)(H,25,27)/t17-,18+/m0/s1
Stored Murcko scaffold: c1ccc(cc1)CN[CH]C2N([CH]CC3CCCCC3)CCC2

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.

323#18837
325#18839
823#19330
963#19452
1011#19500
2535#20972
2598#21030
2935#21354
3414#21815
3431#21832
3730#22116
3733#22119
3734#22120
3857#22229
3997#22362
4842#23168
4973#23293

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 125.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 385.504 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.397; 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 · 3729