Molecule card · MolClass #11828

1000028

1000028: 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: 11828
InChIKey: PXGPLTODNUVGFL-ZWAKLXPCSA-N
Canonical SMILES: CCCCCC(O)C=CC1C(O)CC(O)C1(CC=CCCCC(=O)O)
Standard InChI: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-19,21-23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,18-,19-/m0/s1
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
3214392#11705
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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 4; CDK 2.12 · 2026-08-19
Rotatable bonds: 12; CDK 2.12 · 2026-08-19
Topological polar surface area: 97.99 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 354.482 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.203; 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 · 1000028