Molecule card · MolClass #21420

3001

3001: 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: 21420
InChIKey: KFARXBFPTSEBNG-PDQYLBCOSA-N
Canonical SMILES: CNC(CC1CCCCC1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C28H41N7O3S/c1-31-21(17-18-9-3-2-4-10-18)27(38)35-16-8-13-22(35)25(37)33-20(12-7-15-32-28(29)30)24(36)26-34-19-11-5-6-14-23(19)39-26/h5-6,11,14,18,20-22,31H,2-4,7-10,12-13,15-17H2,1H3,(H,33,37)(H4,29,30,32)/t20?,21-,22+/m1/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]CCC4CCCCC4)CCC3

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.

2869#21291
2977#21396

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 10; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 555.737 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.915; 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 · 3001