Structure of molecule 21303

Molecule card · MolClass #21303

2883

2883: 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
21303
InChIKey
XVWLKVKRXSNDPH-BFXOUXKVSA-N
Canonical SMILES
CC13(CCC(C(=O)N3(C(CS1)C(=O)NC(CCCN=C(N)N)C(=O)c2nccs2))c4ccc5nc(ccc5(c4))C(F)(F)F)
Standard InChI
InChI=1S/C28H30F3N7O3S2/c1-27-9-8-17(15-4-6-18-16(13-15)5-7-21(36-18)28(29,30)31)25(41)38(27)20(14-43-27)23(40)37-19(3-2-10-35-26(32)33)22(39)24-34-11-12-42-24/h4-7,11-13,17,19-20H,2-3,8-10,14H2,1H3,(H,37,40)(H4,32,33,35)/t17-,19?,20+,27+/m1/s1
Stored Murcko scaffold
n1ccsc1[CH]CN[CH]C2N3[CH]C(c4ccc5ncccc5c4)CCC3SC2

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.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors
10
CDK 2.12 · 2026-08-19
Hydrogen bond donors
3
CDK 2.12 · 2026-08-19
Rotatable bonds
11
CDK 2.12 · 2026-08-19
Topological polar surface area
210.2 Ų
CDK 2.12 · 2026-08-19
Molecular weight
633.711 g/mol
CDK 2.12 · 2026-08-19
XLogP
2.258
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.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

  • Thrombin Molecule Binding

    Dataset #14 · 2883