Molecule card · MolClass #18094

1921017

1921017: 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: 18094
InChIKey: FECKTPOVZVMFFA-UHFFFAOYSA-N
Canonical SMILES: CN1CCC(=CC1)CNc3cccc2CCCCc23
Standard InChI: InChI=1S/C17H24N2/c1-19-11-9-14(10-12-19)13-18-17-8-4-6-15-5-2-3-7-16(15)17/h4,6,8-9,18H,2-3,5,7,10-13H2,1H3
Stored Murcko scaffold: c1cc(NCC2=CCNCC2)c3c(c1)CCCC3

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.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 2; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 15.27 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 256.386 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.489; 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.

Auto-fluorescence Prediction
Dataset #13 · 1921017