Molecule card · MolClass #21002

2569

2569: 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: 21002
InChIKey: HTCFCAJBGNVBRU-QHCPKHFHSA-N
Canonical SMILES: COc1ccc2ccc(cc2(c1))S(=O)(=O)N(CCC(N)=O)C4CCN(Cc3cccc(c3)C(=N)N)C4(=O)
Standard InChI: InChI=1S/C26H29N5O5S/c1-36-21-7-5-18-6-8-22(15-20(18)14-21)37(34,35)31(12-10-24(27)32)23-9-11-30(26(23)33)16-17-3-2-4-19(13-17)25(28)29/h2-8,13-15,23H,9-12,16H2,1H3,(H2,27,32)(H3,28,29)/t23-/m0/s1
Stored Murcko scaffold: S(NC1[CH]N(Cc2ccccc2)CC1)c3ccc4ccccc4c3

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.

779#19288
791#19300
811#19318
1040#19529
1041#19530
1042#19531
2421#20869
2575#21008
2628#21059
2644#21074
2661#21091
2670#21100
2671#21101
3221#21635
3228#21642
3324#21731
3341#21747
4004#22367
4008#22370
4225#22577

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 10; CDK 2.12 · 2026-08-19
Topological polar surface area: 168.26 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 523.606 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.988; 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 · 2569