Molecule card · MolClass #12603

1914594

1914594: 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: 12603
InChIKey: XVPVASDNIQXXGZ-UHFFFAOYSA-N
Canonical SMILES: CCN(CC)CCOC(=O)c1ccc3c(c1)c(C)c(C)n3(Cc2ccccc2)
Standard InChI: InChI=1S/C24H30N2O2/c1-5-25(6-2)14-15-28-24(27)21-12-13-23-22(16-21)18(3)19(4)26(23)17-20-10-8-7-9-11-20/h7-13,16H,5-6,14-15,17H2,1-4H3
Stored Murcko scaffold: c1ccc(cc1)Cn2ccc3ccccc32

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 00754#197
LOPAC 00910#452
LOPAC 01017#608
LOPAC 01113#706
3214792#11746
3215402#11783
1914131#12553
1914646#12608
1723076#12655
850#19356
855#19361
865#19370
867#19372
873#19376
882#19383
2522#20963
2639#21069
4496#22838
14726276#47878
26719785#48921

View all molecules with this scaffold →

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 9; CDK 2.12 · 2026-08-19
Topological polar surface area: 34.47 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 378.508 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.976; 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.

Xenopus Actin Polymerization
Dataset #12 · 1914594