Molecule card · MolClass #20498

2027

2027: 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: 20498
InChIKey: ZTCPVKBJBNQNHD-LZNJQUHISA-N
Canonical SMILES: CC13(CC(CC(=O)N3(C(CS1)C(=O)NC(CCCNC(=N)N)C(=O)c2nccs2))Cc4ccc5nc(ccc5(c4))C(F)(F)F)
Standard InChI: InChI=1S/C29H32F3N7O3S2/c1-28-14-17(11-16-4-6-19-18(12-16)5-7-22(37-19)29(30,31)32)13-23(40)39(28)21(15-44-28)25(42)38-20(3-2-8-36-27(33)34)24(41)26-35-9-10-43-26/h4-7,9-10,12,17,20-21H,2-3,8,11,13-15H2,1H3,(H,38,42)(H4,33,34,36)/t17-,20-,21-,28-/m0/s1
Stored Murcko scaffold: n1ccsc1[CH]CN[CH]C2N3[CH]CC(Cc4ccc5ncccc5c4)CC3SC2

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 207.7 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 647.738 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.382; 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 · 2027