Molecule card · MolClass #19106

596

596: 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: 19106
InChIKey: PMIKTFZBNLTXPJ-ILXRZTDVSA-N
Canonical SMILES: CCCCOC1CC(C(=O)NC(CCCN=C(N)N)C(=O)CCl)N(C1)C(C)=O
Standard InChI: InChI=1S/C18H32ClN5O4/c1-3-4-8-28-13-9-15(24(11-13)12(2)25)17(27)23-14(16(26)10-19)6-5-7-22-18(20)21/h13-15H,3-11H2,1-2H3,(H,23,27)(H4,20,21,22)/t13-,14+,15+/m1/s1
Stored Murcko scaffold: [N]1CCCC1

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.

LOPAC 00675#228
LOPAC 00579#256
LOPAC 01164#955
LOPAC 01218#1037
Captopril#1334
94740-40-6#3354
94740-40-6#7691
443600#9613
3214396#11704
1940#18220
295#18810
1330#19819
2376#20824
4452#22796
ZINC31156552#23730
HMDB11173#24219
HMDB11174#24220
844194#29829
85200977#31396
22413207#32814

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 9; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 140.11 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 417.931 g/mol; CDK 2.12 · 2026-08-19
XLogP: 0.121; 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 · 596