Molecule card · MolClass #18320

1203511

1203511: 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: 18320
InChIKey: ZESFSVJJSQJEKB-UHFFFAOYSA-N
Canonical SMILES: Cc1cc(C)c5c(c1)c(c2ccccc2)c(c3ccccc3)n5(CC(O)Cn4nc(C)cc4(C))
Standard InChI: InChI=1S/C30H31N3O/c1-20-15-21(2)29-27(16-20)28(24-11-7-5-8-12-24)30(25-13-9-6-10-14-25)32(29)18-26(34)19-33-23(4)17-22(3)31-33/h5-17,26,34H,18-19H2,1-4H3
Stored Murcko scaffold: n1cccn1CCCn2c3ccccc3c(-c4ccccc4)c2-c5ccccc5

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: 1; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 6; CDK 2.12 · 2026-08-19
Topological polar surface area: 42.98 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 449.588 g/mol; CDK 2.12 · 2026-08-19
XLogP: 4.085; 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 · 1203511