Molecule card · MolClass #23390

5075

5075: 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: 23390
InChIKey: RTFHPZIOEZHLGC-UHFFFAOYSA-N
Canonical SMILES: CC2=CN=C(NCCc1ccc(F)cc1(F))C(=O)N2(CC(=O)NCCONC(=N)N)
Standard InChI: InChI=1S/C18H23F2N7O3/c1-11-9-25-16(24-5-4-12-2-3-13(19)8-14(12)20)17(29)27(11)10-15(28)23-6-7-30-26-18(21)22/h2-3,8-9H,4-7,10H2,1H3,(H,23,28)(H,24,25)(H4,21,22,26)
Stored Murcko scaffold: n1ccnc(c1)NCCc2ccccc2

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.

2959#21378
3760#22138
3761#22139
3762#22140
3765#22143
3767#22144
3771#22146
3773#22148
4763#23092
4764#23093

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 144.93 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 423.418 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.04; 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 · 5075