Molecule card · MolClass #11705

3214392

3214392: 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: 11705
InChIKey: UQDOQOFNKIJUQN-CPNJWEJPSA-N
Canonical SMILES: CC(C)(C)OC(=O)NC1(CCCC1)C=NNC(=O)CCCCCC(=O)NO
Standard InChI: InChI=1S/C18H32N4O5/c1-17(2,3)27-16(25)20-18(11-7-8-12-18)13-19-21-14(23)9-5-4-6-10-15(24)22-26/h13,26H,4-12H2,1-3H3,(H,20,25)(H,21,23)(H,22,24)/b19-13+
Stored Murcko scaffold: C1CCCC1

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 00330#64
Dinoprost trometamol#1694
287-92-3#5457
52-52-8#5914
96-37-7#6840
2562-38-1#7562
104766#9655
2121611#11618
2121613#11621
1000028#11828
1918645#18499
11532972#29757
49729250#32490
CCCCCC(O)C=CC1C(O)CC(O)C1CC=CCCCC(O)=O.COC(N)(CO)CO#155389

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 7; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 14; CDK 2.12 · 2026-08-19
Topological polar surface area: 129.12 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 384.471 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.555; 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.

BetaCell Transdifferentiation
Dataset #11 · 3214392