Molecule card · MolClass #23227

4904

4904: 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: 23227
InChIKey: PGNYFNNGKFDODI-GGYWPGCISA-N
Canonical SMILES: CNC1(CCCCC1)C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C26H37N7O3S/c1-29-26(13-5-2-6-14-26)24(36)33-16-8-11-19(33)22(35)31-18(10-7-15-30-25(27)28)21(34)23-32-17-9-3-4-12-20(17)37-23/h3-4,9,12,18-19,29H,2,5-8,10-11,13-16H2,1H3,(H,31,35)(H4,27,28,30)/t18?,19-/m0/s1
Stored Murcko scaffold: n1c(sc2ccccc12)[CH]CN[CH]C3N([CH]C4CCCCC4)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.

No other molecules currently have this stored scaffold.

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: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 527.684 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.168; 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 · 4904