Molecule card · MolClass #17125

1937239

1937239: 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: 17125
InChIKey: MAYMNKZQJBDATR-YBFXNURJSA-N
Canonical SMILES: O=C(NN=CC2CC1CCC2(C1))C4CC4(c3ccccc3)
Standard InChI: InChI=1S/C18H22N2O/c21-18(17-10-16(17)13-4-2-1-3-5-13)20-19-11-15-9-12-6-7-14(15)8-12/h1-5,11-12,14-17H,6-10H2,(H,20,21)/b19-11+
Stored Murcko scaffold: N(=CC1CC2CCC1C2)N[CH]C3CC3c4ccccc4

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: 3; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 41.46 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 282.381 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.243; 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 · 1937239