Molecule card · MolClass #772

LOPAC 01075

LOPAC 01075: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

2 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

Imported compound names: Metaphit methanesulfonateCompound induced Neuronal Stem Cell Differentiation · compound_name
57264283Antifungal Pump Inhibitors · compound_name
MolClass ID: 772
InChIKey: FGSGBQAQSPSRJK-UHFFFAOYSA-N
Canonical SMILES: C1CCN(CC1)C2(CCCCC2)c3cccc(c3)N=C=S
Standard InChI: InChI=1S/C18H24N2S/c21-15-19-17-9-7-8-16(14-17)18(10-3-1-4-11-18)20-12-5-2-6-13-20/h7-9,14H,1-6,10-13H2
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.

phencyclidine#1250
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: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 47.69 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 300.463 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.655; 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.

Compound induced Neuronal Stem Cell Differentiation
Dataset #1 · 801
Antifungal Pump Inhibitors
Dataset #18 · 57264283