Molecule card · MolClass #20793

2345

2345: 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: 20793
InChIKey: QLMACMJQQTUPJF-UHFFFAOYSA-N
Canonical SMILES: CC(C)Oc2c(O)c(cc1cc3ccccc3(cc12))C(=O)Nc4ccc(cc4)NC(=N)N
Standard InChI: InChI=1S/C25H24N4O3/c1-14(2)32-23-20-12-16-6-4-3-5-15(16)11-17(20)13-21(22(23)30)24(31)28-18-7-9-19(10-8-18)29-25(26)27/h3-14,30H,1-2H3,(H,28,31)(H4,26,27,29)
Stored Murcko scaffold: c1ccc(cc1)N[CH]c2ccc3cc4ccccc4cc3c2

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.

550#19060
572#19082
581#19091
2250#20702
4619#22957
Cc1ccccc1NC(=O)c1ccc2c(=O)c3ccccc3c(=O)c2c1O#152786
Oc1c(ccc2c(=O)c3ccccc3c(=O)c12)C(=O)Nc1cccc(Cl)c1#152821

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 6; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 5; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 120.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 428.484 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.439; 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 · 2345