Molecule card · MolClass #15043

1985005

1985005: 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: 15043
InChIKey: KEIZMKJWGWMDSY-UHFFFAOYSA-N
Canonical SMILES: O=C1c5ccccc5(NC2CCC(NN12)N4CCCC3CCCCC34)
Standard InChI: InChI=1S/C20H22N4O/c25-20-15-8-2-3-9-16(15)21-18-11-12-19(22-24(18)20)23-13-5-7-14-6-1-4-10-17(14)23/h2-3,8-9,11-12,14,17H,1,4-7,10,13H2
Stored Murcko scaffold: N=1c2ccccc2[CH]N3N=C(C=CC13)N4CCCC5CCCCC45

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: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 1; CDK 2.12 · 2026-08-19
Topological polar surface area: 20.31 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 334.416 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.344; 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 · 1985005