Molecule card · MolClass #23024

4691

4691: 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: 23024
InChIKey: UNOKKOCWYXLEGO-FGJGXXMFSA-N
Canonical SMILES: CNC(Cc1c(F)c(F)c(F)c(F)c1(F))C(=O)N4CCCC4(C(=O)NC(CCCN=C(N)N)C(=O)c3nc2ccccc2s3)
Standard InChI: InChI=1S/C28H30F5N7O3S/c1-36-16(12-13-19(29)21(31)23(33)22(32)20(13)30)27(43)40-11-5-8-17(40)25(42)38-15(7-4-10-37-28(34)35)24(41)26-39-14-6-2-3-9-18(14)44-26/h2-3,6,9,15-17,36H,4-5,7-8,10-12H2,1H3,(H,38,42)(H4,34,35,37)/t15?,16-,17+/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.

1634#20108
1645#20119
1650#20124
1654#20128
1658#20132
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

View all molecules with this 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: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 184.04 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 639.642 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.363; 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 · 4691