Molecule card · MolClass #17787

1978571

1978571: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

Explore classification models

Structure and identifiers

MolClass ID: 17787
InChIKey: JJRMVQGNSKCCGR-UHFFFAOYSA-N
Canonical SMILES: CN7C(=O)c3c(nc2N(Cc1ccccc1)N=C(Cn23)C56(CC4CC(CC(C4)C5)C6))N(C)C7(=O)
Standard InChI: InChI=1S/C26H30N6O2/c1-29-22-21(23(33)30(2)25(29)34)31-15-20(26-11-17-8-18(12-26)10-19(9-17)13-26)28-32(24(31)27-22)14-16-6-4-3-5-7-16/h3-7,17-19H,8-15H2,1-2H3
Stored Murcko scaffold: n1c2N[CH]N[CH]c2n3c1N(N=C(C3)C45CC6CC(CC(C6)C4)C5)Cc7ccccc7

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: 0; CDK 2.12 · 2026-08-19
Rotatable bonds: 3; CDK 2.12 · 2026-08-19
Topological polar surface area: 67.56 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 458.556 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.17; 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 · 1978571