Molecule card · MolClass #22351

3986

3986: 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: 22351
InChIKey: YYVIHIOZJIZFQV-RGXIATLPSA-N
Canonical SMILES: CC(C)C4C(=O)N(CCCc1ccccc1)CC(=O)N4(CC(=O)NC(CC2CCCN(C2)C(=N)N)C(=O)c3nccs3)
Standard InChI: InChI=1S/C30H41N7O4S/c1-20(2)26-29(41)35(13-6-10-21-8-4-3-5-9-21)19-25(39)37(26)18-24(38)34-23(27(40)28-33-12-15-42-28)16-22-11-7-14-36(17-22)30(31)32/h3-5,8-9,12,15,20,22-23,26H,6-7,10-11,13-14,16-19H2,1-2H3,(H3,31,32)(H,34,38)/t22?,23-,26-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]C(N[CH]CN2[CH]CN([CH]C2)CCCc3ccccc3)CC4CNCCC4

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.

2014#20485
2101#20568
2404#20852
2412#20860
2448#20895
3143#21561
3252#21666
3849#22221
3850#22222

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 11; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 595.758 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.262; 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 · 3986