Molecule card · MolClass #16405

1988170

1988170: 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: 16405
InChIKey: PIAHQHUNNZMZRY-UHFFFAOYSA-N
Canonical SMILES: O=C(CN2NC(CC1CCCNC1)c3ccccc3(C2(=O)))NCC4COc5ccccc5(O4)
Standard InChI: InChI=1S/C25H22N4O4/c30-24(27-14-18-16-32-22-9-3-4-10-23(22)33-18)15-29-25(31)20-8-2-1-7-19(20)21(28-29)12-17-6-5-11-26-13-17/h1-11,13,18H,12,14-16H2,(H,27,30)
Stored Murcko scaffold: n1cccc(c1)CC2=NN([CH]c3ccccc32)C[CH]NCC4Oc5ccccc5OC4

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: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 7; CDK 2.12 · 2026-08-19
Topological polar surface area: 77.52 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 442.468 g/mol; CDK 2.12 · 2026-08-19
XLogP: 3.01; 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 · 1988170