Molecule card · MolClass #23015

4681

4681: 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: 23015
InChIKey: QRCXGXWDRYKEMU-BDCMFBPKSA-N
Canonical SMILES: NC1CCC(CC1)CNC(=O)C5CCCN5(C(=O)C3CC(=O)N4CCc2ccccc2C34)
Standard InChI: InChI=1S/C25H34N4O3/c26-18-9-7-16(8-10-18)15-27-24(31)21-6-3-12-28(21)25(32)20-14-22(30)29-13-11-17-4-1-2-5-19(17)23(20)29/h1-2,4-5,16,18,20-21,23H,3,6-15,26H2,(H,27,31)/t16?,18?,20?,21-,23?/m0/s1
Stored Murcko scaffold: c1ccc2c(c1)CCN3[CH]CC([CH]N4CCCC4[CH]NCC5CCCCC5)C23

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: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 95.74 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 438.563 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.969; 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 · 4681