Molecule card · MolClass #18603

44

44: 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: 18603
InChIKey: LFTNXNYQMYFYFQ-HXUWFJFHSA-N
Canonical SMILES: CC4=CC=2CC(Cc1ccccc1)C(=O)NC=2C(=O)N4(CC(=O)NCc3ccc(N)nc3(C))
Standard InChI: InChI=1S/C25H27N5O3/c1-15-10-19-12-20(11-17-6-4-3-5-7-17)24(32)29-23(19)25(33)30(15)14-22(31)27-13-18-8-9-21(26)28-16(18)2/h3-10,20H,11-14H2,1-2H3,(H2,26,28)(H,27,31)(H,29,32)/t20-/m1/s1
Stored Murcko scaffold: n1cccc(c1)CN[CH]CN2C=CC3=C([CH]2)N[CH]C(Cc4ccccc4)C3

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: 8; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 117.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 445.515 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.498; 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 · 44