Molecule card · MolClass #21479

3060

3060: 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: 21479
InChIKey: JVDKHRYLSLCTBR-UHFFFAOYSA-N
Canonical SMILES: Cc3nn(c1ccc2onc(N)c2(c1))c4C(=O)N(CCc34)c5ccc(cc5)c7ccccc7(CN6CCCC6)
Standard InChI: InChI=1S/C31H30N6O2/c1-20-25-14-17-36(31(38)29(25)37(33-20)24-12-13-28-27(18-24)30(32)34-39-28)23-10-8-21(9-11-23)26-7-3-2-6-22(26)19-35-15-4-5-16-35/h2-3,6-13,18H,4-5,14-17,19H2,1H3,(H2,32,34)
Stored Murcko scaffold: n1oc2ccc(cc2c1)-n3ncc4c3[CH]N(c5ccc(cc5)-c6ccccc6CN7CCCC7)CC4

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.

3022#21441
3026#21445
3042#21461
3047#21466
4932#23254
5027#23344

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 93.42 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 518.61 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.327; 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 · 3060