Molecule card · MolClass #12999

1917432

1917432: 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: 12999
InChIKey: ZJFUCHULPNJKDZ-UHFFFAOYSA-N
Canonical SMILES: CN(C)CC(=O)Nc1ccc2CCc3ccccc3(Nc2(c1))
Standard InChI: InChI=1S/C18H21N3O/c1-21(2)12-18(22)19-15-10-9-14-8-7-13-5-3-4-6-16(13)20-17(14)11-15/h3-6,9-11,20H,7-8,12H2,1-2H3,(H,19,22)
Stored Murcko scaffold: c1ccc2c(c1)Nc3ccccc3CC2

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 00508#312
LOPAC 00500#396
LOPAC 00511#637
LOPAC 01242#1074
Desmethyldesipramine#9110
1917323#12981
1917382#12989
1236632#13052
1541871#17207
Cl.CN(C)CCCN1c2ccccc2CCc2ccc(Cl)cc12#153813
Cl.CNCCCN1c2ccccc2CCc2ccccc12#153820
Cl.CN(C)CCCN1c2ccccc2CCc2ccccc12#153823
CC(CN(C)C)CN1c2ccccc2CCc2ccccc12.OC(=O)C=CC(O)=O#154084

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 44.37 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 295.38 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.94; 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 · 1917432