Molecule card · MolClass #18892

379

379: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 18892
InChIKey: REKIMMLUXVOHRM-NIYJGHKDSA-N
Canonical SMILES: CCNC(=O)N2C(=O)C(CCCCC(=N)N)C1c3cc(ccc3(CC12))c4cccc(c4)C(=O)N(CC)CC
Standard InChI: InChI=1S/C30H39N5O3/c1-4-33-30(38)35-25-18-21-15-14-20(19-10-9-11-22(16-19)28(36)34(5-2)6-3)17-24(21)27(25)23(29(35)37)12-7-8-13-26(31)32/h9-11,14-17,23,25,27H,4-8,12-13,18H2,1-3H3,(H3,31,32)(H,33,38)/t23-,25+,27+/m1/s1
Stored Murcko scaffold: [N]1[CH]CC2c3cc(ccc3CC12)-c4ccccc4

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.

394#18907
399#18912
424#18937
2326#20775

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: 13; CDK 2.12 · 2026-08-19
Topological polar surface area: 119.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 517.663 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.478; 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 · 379