Molecule card · MolClass #22848

4506

4506: 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: 22848
InChIKey: JCYOSRSLFRMEPO-TWTVVONZSA-N
Canonical SMILES: CCCC(CCC)C(=O)NC(CC(=O)OC)C(=O)N2CCCC2(C(=O)NC1CCCN(C(=N)N)C1(O))
Standard InChI: InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18?,22?/m0/s1
Stored Murcko scaffold: [N]1CCCC1[CH]NC2CNCCC2

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 12; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 16; CDK 2.12 · 2026-08-19
Topological polar surface area: 178.15 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 510.628 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.747; 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 · 4506