Molecule card · MolClass #1250

phencyclidine

phencyclidine: 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

Imported compound names: phencyclidineCaco2 Penetration · compound_name
MolClass ID: 1250
InChIKey: JTJMJGYZQZDUJJ-UHFFFAOYSA-N
Canonical SMILES: c1ccc(cc1)C2(CCCCC2)N3CCCCC3
Standard InChI: InChI=1S/C17H25N/c1-4-10-16(11-5-1)17(12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11H,2-3,6-9,12-15H2
Stored Murcko scaffold: c1ccc(cc1)C2(N3CCCCC3)CCCCC2

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 01075#772
CS(O)(=O)=O.S=C=Nc1cccc(c1)C1(CCCCC1)N1CCCCC1#154009

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 2; CDK 2.12 · 2026-08-19
Topological polar surface area: 3.24 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 243.388 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.218; 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.

Caco2 Penetration
Dataset #2 · phencyclidine