Molecule card · MolClass #20860

2412

2412: 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: 20860
InChIKey: CYTMVCMTUQPYOF-PHJFPFEVSA-N
Canonical SMILES: CCC(C)C4C(=O)N(CCCc1ccccc1)CC(=O)N4(CC(=O)NC(CC2CCCN(C2)C(=N)N)C(=O)c3nccs3)
Standard InChI: InChI=1S/C31H43N7O4S/c1-3-21(2)27-30(42)36(14-7-11-22-9-5-4-6-10-22)20-26(40)38(27)19-25(39)35-24(28(41)29-34-13-16-43-29)17-23-12-8-15-37(18-23)31(32)33/h4-6,9-10,13,16,21,23-24,27H,3,7-8,11-12,14-15,17-20H2,1-2H3,(H3,32,33)(H,35,39)/t21?,23?,24-,27-/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
2448#20895
3143#21561
3252#21666
3849#22221
3850#22222
3986#22351

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: 15; CDK 2.12 · 2026-08-19
Topological polar surface area: 181.03 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 609.785 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.831; 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.

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Source datasets

Dataset registrations and identifiers stored in MolClass.

Thrombin Molecule Binding
Dataset #14 · 2412