Molecule card · MolClass #17345

1853000

1853000: 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: 17345
InChIKey: VYEJNJIHCGNTSY-UHFFFAOYSA-N
Canonical SMILES: N#CC2=C(N)N(C=1CC(CC(=O)C=1C2c3ccccc3Cl)c4ccccc4)N5CCOCC5
Standard InChI: InChI=1S/C26H25ClN4O2/c27-21-9-5-4-8-19(21)24-20(16-28)26(29)31(30-10-12-33-13-11-30)22-14-18(15-23(32)25(22)24)17-6-2-1-3-7-17/h1-9,18,24H,10-15,29H2
Stored Murcko scaffold: O1CCN(N2C=CC(c3ccccc3)C=4[CH]CC(c5ccccc5)CC42)CC1

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: 6; 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: 82.59 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 460.956 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.018; 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 · 1853000