Molecule card · MolClass #12989

1917382

1917382: 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: 12989
InChIKey: KRECHJOFIBMZAW-UHFFFAOYSA-N
Canonical SMILES: CNCC(=O)Nc1ccc2CCc3ccccc3(Nc2(c1))
Standard InChI: InChI=1S/C17H19N3O/c1-18-11-17(21)19-14-9-8-13-7-6-12-4-2-3-5-15(12)20-16(13)10-14/h2-5,8-10,18,20H,6-7,11H2,1H3,(H,19,21)
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
1917432#12999
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: 3; CDK 2.12 · 2026-08-19
Rotatable bonds: 4; CDK 2.12 · 2026-08-19
Topological polar surface area: 53.16 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 281.353 g/mol; CDK 2.12 · 2026-08-19
XLogP: 1.701; 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.

Xenopus Actin Polymerization
Dataset #12 · 1917382