Molecule card · MolClass #20132

1658

1658: 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: 20132
InChIKey: QCVUVTAXLVLNRP-ZRBLBEILSA-N
Canonical SMILES: CCCCC(NC(=O)C2CCCN2(C(=O)C(Cc1ccccc1)NC))C(=O)c4nc3ccccc3s4
Standard InChI: InChI=1S/C28H34N4O3S/c1-3-4-13-21(25(33)27-31-20-14-8-9-16-24(20)36-27)30-26(34)23-15-10-17-32(23)28(35)22(29-2)18-19-11-6-5-7-12-19/h5-9,11-12,14,16,21-23,29H,3-4,10,13,15,17-18H2,1-2H3,(H,30,34)/t21-,22+,23-/m0/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.

1634#20108
1645#20119
1650#20124
1654#20128
1667#20141
1680#20154
1682#20156
1697#20171
1700#20174
2080#20548
2126#20593
2955#21374
2964#21383
2972#21391
2983#21402
3008#21427
3140#21558
3146#21564
3332#21738
3366#21771

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.64 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 506.662 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.815; 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 · 1658